2-amino-7-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 493773
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C14H16N6O2/c15-14-16-11-6-20(4-3-8(11)12(21)17-14)13(22)10-5-9(18-19-10)7-1-2-7/h5,7H,1-4,6H2,(H,18,19)(H3,15,16,17,21)
• InChIKey: FXGYIPYGSVOVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.98354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7979823
• LogD (pH = 7.4): -0.79347754
• Log P: -0.7831156
• 摩尔折射率: 80.3609 cm^3
• 极化性: 29.058931 Å^3
• 极化表面积: 116.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.87
• LOG S: -1.96
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 2