N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 503392
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1sc(nc1C)C)C1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-13-17(25-14(2)22-13)19(24)21-12-15-8-7-11-20-18(15)23(3)16-9-5-4-6-10-16/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H,21,24)
• InChIKey: YPVMJUUJGWVLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4037404
• LogD (pH = 7.4): 3.0773895
• Log P: 3.1018019
• 摩尔折射率: 102.2698 cm^3
• 极化性: 38.31583 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5