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

• ChemBase编号: 826558
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCc1nc([nH]n1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H19N7O2/c19-18-21-14(23-24-18)6-7-15(26)25-9-8-12-13(10-25)20-16(22-17(12)27)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,20,22,27)(H3,19,21,23,24)
• InChIKey: FDCIPVACILSXAM-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-phenyl-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-phenyl-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-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.347152
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5275395
• LogD (pH = 7.4): 0.51412296
• Log P: 0.5598635
• 摩尔折射率: 101.9737 cm^3
• 极化性: 36.879105 Å^3
• 极化表面积: 129.36 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: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 133.65 Å^2
• 可自由旋转的化学键: 4