N,8-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 504907
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(ccc2)C)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cc(nc2c1cccc2C)c1cncnc1)C)C
• InChI: InChI=1S/C22H21N5OS/c1-13-6-5-7-17-18(8-19(26-20(13)17)16-9-23-12-24-10-16)22(28)27(4)15(3)21-25-14(2)11-29-21/h5-12,15H,1-4H3
• InChIKey: MFKXRJVNXCRIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.46
• LOG S: -4.24
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 113.5542 cm^3
• 极化性: 45.37205 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2082822
• LogD (pH = 7.4): 3.2084444
• Log P: 3.2084463