2-(ethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 834620
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6OS/c1-3-18-17-22-12(2)14(25-17)15(24)21-10-13-6-4-9-23(11-13)16-19-7-5-8-20-16/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,18,22)(H,21,24)
• InChIKey: UFVVXAPRMBQGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.343204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6569322
• LogD (pH = 7.4): 1.6593294
• Log P: 1.65936
• 摩尔折射率: 101.3119 cm^3
• 极化性: 36.842125 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6