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

• ChemBase编号: 755850
• 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]2[C@@H](O)CCCC2)cc1)C(C)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)20-22-11-13-26(20)12-5-10-23-21(28)16-8-9-19(24-14-16)25-17-6-3-4-7-18(17)27/h8-9,11,13-15,17-18,27H,3-7,10,12H2,1-2H3,(H,23,28)(H,24,25)/t17-,18-/m0/s1
• InChIKey: JMJRGGXZZUUDCR-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8663655
• LogD (pH = 7.4): 1.7950883
• Log P: 1.9549658
• 摩尔折射率: 111.2072 cm^3
• 极化性: 41.72998 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: 2.15
• LOG S: -3.85
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 8