2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 327936
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(cs1)CNC(=O)c1cc2nc(c(nc2cc1)C)C)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-12-13(2)22-17-9-14(5-6-16(17)21-12)18(25)20-10-15-11-26-19(23-15)24-7-3-4-8-24/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,25)
• InChIKey: CIHBNCHREDXWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.586306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2985091
• LogD (pH = 7.4): 2.2989585
• Log P: 2.2989643
• 摩尔折射率: 101.3502 cm^3
• 极化性: 39.392284 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4