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

• ChemBase编号: 347766
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N[C@@H]2[C@H](O)CCC2)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)19-21-10-12-25(19)11-4-9-22-20(27)15-7-8-18(23-13-15)24-16-5-3-6-17(16)26/h7-8,10,12-14,16-17,26H,3-6,9,11H2,1-2H3,(H,22,27)(H,23,24)/t16-,17+/m0/s1
• InChIKey: WHSJAKUUILLPEI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42179686
• LogD (pH = 7.4): 1.3505197
• Log P: 1.5103972
• 摩尔折射率: 106.6062 cm^3
• 极化性: 39.891777 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: 1.59
• LOG S: -3.27
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 8