N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 335848
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H24N4O2S/c1-2-13-11-25-17(22-13)10-20-18(24)12-3-8-16(19-9-12)21-14-4-6-15(23)7-5-14/h3,8-9,11,14-15,23H,2,4-7,10H2,1H3,(H,19,21)(H,20,24)/t14-,15-
• InChIKey: JDPXDAIDNJNRLL-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(trans-4-hydroxycyclohexyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2799635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4752835
• LogD (pH = 7.4): 1.596215
• Log P: 1.5980158
• 摩尔折射率: 99.4336 cm^3
• 极化性: 37.18952 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 1.92
• LOG S: -5.29
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5