4-(azepane-1-carbonyl)-2-(2-cyclopropylpyrimidin-5-yl)-6-methylquinoline

• ChemBase编号: 479526
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2CCCCCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H26N4O/c1-16-6-9-21-19(12-16)20(24(29)28-10-4-2-3-5-11-28)13-22(27-21)18-14-25-23(26-15-18)17-7-8-17/h6,9,12-15,17H,2-5,7-8,10-11H2,1H3
• InChIKey: ODKZLOTYEZAJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepane-1-carbonyl)-2-(2-cyclopropylpyrimidin-5-yl)-6-methylquinoline
• IUPAC传统名: 4-(azepane-1-carbonyl)-2-(2-cyclopropylpyrimidin-5-yl)-6-methylquinoline
• 别名: 4-(azepan-1-ylcarbonyl)-2-(2-cyclopropylpyrimidin-5-yl)-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.432325
• LogD (pH = 7.4): 4.4324074
• Log P: 4.4324083
• 摩尔折射率: 114.0874 cm^3
• 极化性: 45.803524 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.28
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3