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

• ChemBase编号: 722709
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(nc(sc1)C)c1ncc(c2nc3c(c(C(=O)N(C)C)c2)cccc3C)cn1
• Canonical SMILES: Cc1scc(n1)c1ncc(cn1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H19N5OS/c1-12-6-5-7-15-16(21(27)26(3)4)8-17(25-19(12)15)14-9-22-20(23-10-14)18-11-28-13(2)24-18/h5-11H,1-4H3
• InChIKey: YERRMOGMGOOXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-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): 3.524257
• LogD (pH = 7.4): 3.5242903
• Log P: 3.5242908
• 摩尔折射率: 120.009 cm^3
• 极化性: 44.24656 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: 2.32
• LOG S: -4.02
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3