2,3-dimethyl-7-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 582242
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(c3n(ccn3)C)cccc1)CC2)C)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H23N5O2/c1-14-23-18-9-12-26(11-8-17(18)20(27)25(14)3)21(28)16-7-5-4-6-15(16)19-22-10-13-24(19)2/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: NBFUTCMOJLGEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[2-(1-methylimidazol-2-yl)benzoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.279335
• LogD (pH = 7.4): 0.7575127
• Log P: 0.77152383
• 摩尔折射率: 118.7217 cm^3
• 极化性: 40.658836 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.16
• LOG S: -3.4
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2