2-(ethylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 489503
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1c(csc1C)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C12H15N5OS/c1-3-13-12-15-4-9(5-16-12)11(18)14-6-10-7-19-8(2)17-10/h4-5,7H,3,6H2,1-2H3,(H,14,18)(H,13,15,16)
• InChIKey: BEBDSGINZVTKQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5080805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21914311
• LogD (pH = 7.4): 0.22021249
• Log P: 0.22022644
• 摩尔折射率: 75.3253 cm^3
• 极化性: 27.236868 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.53
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5