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

• ChemBase编号: 408580
• 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)c1c(c3nc[nH]n3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H19N7O2/c1-24(2)18-21-14-9-25(8-7-13(14)16(26)22-18)17(27)12-6-4-3-5-11(12)15-19-10-20-23-15/h3-6,10H,7-9H2,1-2H3,(H,19,20,23)(H,21,22,26)
• InChIKey: AICICBJFWCOVIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.603838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.98440504
• LogD (pH = 7.4): 0.98451316
• Log P: 1.0104363
• 摩尔折射率: 113.1472 cm^3
• 极化性: 37.346634 Å^3
• 极化表面积: 106.58 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: 2
• Log P: -0.76
• LOG S: -2.52
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3