2-(dimethylamino)-4-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 332372
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(nc(cs1)CCNC(=O)c1c(nc(nc1)N(C)C)C)c1nccnc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H19N7OS/c1-11-13(8-21-17(22-11)24(2)3)15(25)20-5-4-12-10-26-16(23-12)14-9-18-6-7-19-14/h6-10H,4-5H2,1-3H3,(H,20,25)
• InChIKey: AIYDMVMTSFEEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.098906
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.71828246
• LogD (pH = 7.4): 0.71926546
• Log P: 0.7192781
• 摩尔折射率: 110.0775 cm^3
• 极化性: 37.55705 Å^3
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 6