7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 850535
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1(CC1)c1ccc(cc1)F)CC2)C)C
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H22FN3O2/c1-13-22-17-8-12-24(11-7-16(17)18(25)23(13)2)19(26)20(9-10-20)14-3-5-15(21)6-4-14/h3-6H,7-12H2,1-2H3
• InChIKey: VAULAZZTHLTSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2,3-dimethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3996801
• LogD (pH = 7.4): 1.3996894
• Log P: 1.3996896
• 摩尔折射率: 97.3097 cm^3
• 极化性: 36.508545 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2