2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 818781
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1c(cc(cc1)C)O)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-4-5-13(15(23)10-11)17(25)22-8-6-12-14(7-9-22)19-18(21(2)3)20-16(12)24/h4-5,10,23H,6-9H2,1-3H3,(H,19,20,24)
• InChIKey: LCJIEVVVWWJQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.204983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4996402
• LogD (pH = 7.4): 1.4775225
• Log P: 1.5409341
• 摩尔折射率: 96.7621 cm^3
• 极化性: 35.35265 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.66
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2