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

• ChemBase编号: 388203
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(n3cnnc3)ccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H19N7O2/c1-23(2)18-21-15-9-24(7-6-14(15)16(26)22-18)17(27)12-4-3-5-13(8-12)25-10-19-20-11-25/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,21,22,26)
• InChIKey: BTFIJYMULJGYPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0062895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60782313
• LogD (pH = 7.4): -0.5860521
• Log P: -0.57616884
• 摩尔折射率: 113.0392 cm^3
• 极化性: 37.346786 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: -0.59
• LOG S: -2.67
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3