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

• ChemBase编号: 594952
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1c(C(C)C)cccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Nc1ccccc1C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)15-7-5-6-8-17(15)22-20(26)24-11-9-16-18(10-12-24)21-14(3)23(4)19(16)25/h5-8,13H,9-12H2,1-4H3,(H,22,26)
• InChIKey: WSORFXYPMZAERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-4-oxo-N-[2-(propan-2-yl)phenyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2-isopropylphenyl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(2-isopropylphenyl)-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: 13.461901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9400723
• LogD (pH = 7.4): 1.9400808
• Log P: 1.9400812
• 摩尔折射率: 104.4207 cm^3
• 极化性: 38.60268 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2