5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 469942
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H20N6O2/c1-10-17-13-9-22(16(24)12-8-14(23)20-19-12)7-4-11(13)15(18-10)21-5-2-3-6-21/h8H,2-7,9H2,1H3,(H2,19,20,23)
• InChIKey: DNUFLFPNANPARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• Synonyms: 5-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.727142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35357124
• LogD (pH = 7.4): -0.88915694
• Log P: -0.295261
• Molar Refractivity: 101.5343 cm^3
• Polarizability: 32.88363 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -2.38
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2