7-(1-benzofuran-5-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 861527
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1cc3c(occ3)cc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N4O3/c1-22(2)19-20-15-6-9-23(8-5-14(15)17(24)21-19)18(25)13-3-4-16-12(11-13)7-10-26-16/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,21,24)
• InChIKey: NFTFNLCRMNHSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzofuran-5-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(1-benzofuran-5-carbonyl)-2-(dimethylamino)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(1-benzofuran-5-ylcarbonyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.01581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7954309
• LogD (pH = 7.4): 0.8303083
• Log P: 0.84020144
• 摩尔折射率: 98.5811 cm^3
• 极化性: 37.332275 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 0.82
• LOG S: -2.47
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2