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

• ChemBase编号: 440329
• 分子式: C16H17ClFN3O
• 平均质量: 321.7770832
• 单一同位素质量: 321.10441808
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cc(c(cc1)F)Cl)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H17ClFN3O/c1-10-19-15-5-7-21(6-4-12(15)16(22)20-10)9-11-2-3-14(18)13(17)8-11/h2-3,8H,4-7,9H2,1H3,(H,19,20,22)
• InChIKey: AXBYMFPWGOSLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.33973905
• LogD (pH = 7.4): 1.3455325
• Log P: 1.6055535
• 摩尔折射率: 85.564 cm^3
• 极化性: 32.093864 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.002336
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.71
• LOG S: -3.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3