N,N,3,6-tetramethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 559439
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(c2nc(sc2)C)nc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1scc(n1)c1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H21N5OS/c1-12-6-7-17-16(8-12)19(22(28)27(4)5)13(2)20(26-17)15-9-23-21(24-10-15)18-11-29-14(3)25-18/h6-11H,1-5H3
• InChIKey: YEBHIVAJZXJLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3,6-tetramethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,3,6-tetramethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,3,6-tetramethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0239797
• LogD (pH = 7.4): 4.024096
• Log P: 4.024098
• 摩尔折射率: 125.0502 cm^3
• 极化性: 46.009846 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.29
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3