5-methanesulfonyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 787711
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(nc(nc1)C)N(Cc1c2c(nccc2)c(cc1)OC)C)S(=O)(=O)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-12-20-10-16(26(4,23)24)18(21-12)22(2)11-13-7-8-15(25-3)17-14(13)6-5-9-19-17/h5-10H,11H2,1-4H3
• InChIKey: NIPYBFMAOGZAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.544884
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9234368
• LogD (pH = 7.4): 1.9240954
• Log P: 1.9241037
• 摩尔折射率: 101.0895 cm^3
• 极化性: 39.834183 Å^3
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -4.2
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 5