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

• ChemBase ID: 357716
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(n2c(nc(c1)C)ccn2)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: Cc1cc(N2CCc3c(C2)nc([nH]c3=O)CC2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N6O/c1-11-8-17(24-16(20-11)4-6-19-24)23-7-5-13-14(10-23)21-15(22-18(13)25)9-12-2-3-12/h4,6,8,12H,2-3,5,7,9-10H2,1H3,(H,21,22,25)
• InChIKey: GGUVGRFZOFUOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0366186
• LogD (pH = 7.4): 1.0305318
• Log P: 1.0367489
• Molar Refractivity: 105.098 cm^3
• Polarizability: 35.06974 Å^3
• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.81
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3