N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 766681
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1c(F)cccc1F)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Nc1c(F)cccc1F
• InChI: InChI=1S/C17H18F2N4O2/c1-10-20-14-7-9-23(8-6-11(14)16(24)22(10)2)17(25)21-15-12(18)4-3-5-13(15)19/h3-5H,6-9H2,1-2H3,(H,21,25)
• InChIKey: OFAQGTPHMITLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 10.308291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9804681
• LogD (pH = 7.4): 0.9799666
• Log P: 0.9804759
• 摩尔折射率: 90.6627 cm^3
• 极化性: 32.629646 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.003
• LOG S: -3.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1