3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 592180
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)Cc1[nH]c(=O)[nH]n1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H20N8O2/c1-25(2)17-12-5-8-26(15(27)9-14-21-18(28)24-23-14)10-13(12)20-16(22-17)11-3-6-19-7-4-11/h3-4,6-7H,5,8-10H2,1-2H3,(H2,21,23,24,28)
• InChIKey: XDARBVROVVVANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.43

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.4672365
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5570356
• LogD (pH = 7.4): 1.5506757
• Log P: 1.5853416
• 摩尔折射率: 113.1859 cm^3
• 极化性: 38.494747 Å^3
• 极化表面积: 115.71 Å^2