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

• ChemBase编号: 670964
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C21H34N4O2/c1-15(2)13-25-10-9-16(14-25)11-23-21(27)17-3-8-20(22-12-17)24-18-4-6-19(26)7-5-18/h3,8,12,15-16,18-19,26H,4-7,9-11,13-14H2,1-2H3,(H,22,24)(H,23,27)/t16?,18-,19-
• InChIKey: DNKIBHQFGBEMKW-YGXOWLSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539897
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.922859
• LogD (pH = 7.4): -0.831621
• Log P: 1.6383755
• 摩尔折射率: 110.3807 cm^3
• 极化性: 41.714703 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 7