N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 406540
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)20-22-11-13-26(20)12-3-10-23-21(28)16-4-9-19(24-14-16)25-17-5-7-18(27)8-6-17/h4,9,11,13-15,17-18,27H,3,5-8,10,12H2,1-2H3,(H,23,28)(H,24,25)/t17-,18-
• InChIKey: RGGANVPBPKFMLE-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• 别名: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.542869
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.54845107
• LogD (pH = 7.4): 1.4831704
• Log P: 1.6431509
• 摩尔折射率: 111.5152 cm^3
• 极化性: 41.730064 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.77
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 8