2-amino-7-[4-(1H-pyrazol-3-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 751493
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H16N6O2/c18-17-20-14-9-23(8-6-12(14)15(24)21-17)16(25)11-3-1-10(2-4-11)13-5-7-19-22-13/h1-5,7H,6,8-9H2,(H,19,22)(H3,18,20,21,24)
• InChIKey: GIBJCYQZMUUKDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.08094
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.39980048
• LogD (pH = 7.4): 0.4105825
• Log P: 0.41879252
• 摩尔折射率: 93.2569 cm^3
• 极化性: 35.18714 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: 0.08
• LOG S: -3.03
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 2