2-(cyclopropylmethyl)-7-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 466881
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)CCc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26N6O2/c27-19(4-3-14-10-15-11-21-6-8-26(15)24-14)25-7-5-16-17(12-25)22-18(23-20(16)28)9-13-1-2-13/h10,13,21H,1-9,11-12H2,(H,22,23,28)
• InChIKey: MTFLMSPGDDVSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-7-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-7-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(cyclopropylmethyl)-7-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1999235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7518299
• LogD (pH = 7.4): -1.0840727
• Log P: -0.8213977
• Molar Refractivity: 116.2693 cm^3
• Polarizability: 39.902935 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.22
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5