6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 387553
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(CN(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H32N6O/c1-15-19(16(2)25-24-15)14-27(4)20-9-8-17(13-23-20)21(28)22-11-10-18-7-5-6-12-26(18)3/h8-9,13,18H,5-7,10-12,14H2,1-4H3,(H,22,28)(H,24,25)
• InChIKey: UPJITLSQIRSVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.475618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4868101
• LogD (pH = 7.4): 0.08436117
• Log P: 1.8807172
• 摩尔折射率: 115.3562 cm^3
• 极化性: 42.53883 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 2.94
• LOG S: -4.47
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7