2-(dimethylamino)-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 509799
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(n1ncnc1)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C14H19N7O2/c1-9(21-8-15-7-16-21)13(23)20-5-4-10-11(6-20)17-14(19(2)3)18-12(10)22/h7-9H,4-6H2,1-3H3,(H,17,18,22)
• InChIKey: SSMXMSGKTYBXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2844151
• LogD (pH = 7.4): -1.2583295
• Log P: -1.2483766
• 摩尔折射率: 96.2744 cm^3
• 极化性: 31.035742 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.0
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3