N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 601965
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H25N5OS/c1-19-18-22-15(12-25-18)17(24)21-11-13-7-6-10-20-16(13)23(2)14-8-4-3-5-9-14/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,19,22)(H,21,24)
• InChIKey: WKUAYADCTKGNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5598319
• LogD (pH = 7.4): 3.233395
• Log P: 3.257806
• 摩尔折射率: 102.7486 cm^3
• 极化性: 37.778774 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6