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

• ChemBase编号: 791980
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CN(CCC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCCC(C1)Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-10-13-27(20)12-5-9-23-21(28)17-7-8-19(24-14-17)25-18-6-4-11-26(3)15-18/h7-8,10,13-14,16,18H,4-6,9,11-12,15H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: LGKHENYHOBODTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.002967
• LogD (pH = 7.4): 0.5881855
• Log P: 1.714808
• 摩尔折射率: 114.0618 cm^3
• 极化性: 42.628845 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.24
• LOG S: -3.92
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8