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

• ChemBase编号: 607004
• 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(NC2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-10-14-27(20)11-4-9-23-21(28)17-5-6-19(24-15-17)25-18-7-12-26(3)13-8-18/h5-6,10,14-16,18H,4,7-9,11-13H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: WQQSQGFDYREPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-methylpiperidin-4-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-4-yl)amino]pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-[(1-methylpiperidin-4-yl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.635994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7425668
• LogD (pH = 7.4): -0.13019867
• Log P: 1.257405
• 摩尔折射率: 114.2826 cm^3
• 极化性: 42.62888 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: 2.21
• LOG S: -3.89
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8