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

• ChemBase编号: 828657
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CCc1nc([nH]n1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H18N8O2/c18-17-21-13(23-24-17)3-4-14(26)25-7-5-11-12(9-25)20-15(22-16(11)27)10-2-1-6-19-8-10/h1-2,6,8H,3-5,7,9H2,(H,20,22,27)(H3,18,21,23,24)
• InChIKey: OPFKJXZBMTUISW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.334498
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.70795935
• LogD (pH = 7.4): -0.72095454
• Log P: -0.6739036
• 摩尔折射率: 99.8168 cm^3
• 极化性: 36.01918 Å^3
• 极化表面积: 142.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.73
• 极化表面积: 146.54 Å^2
• 可自由旋转的化学键: 4