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

• ChemBase编号: 659707
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(nn(c1)C)C)CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C21H32N6O/c1-16-18(15-27(4)24-16)14-26(3)20-9-8-17(13-23-20)21(28)22-11-10-19-7-5-6-12-25(19)2/h8-9,13,15,19H,5-7,10-12,14H2,1-4H3,(H,22,28)
• InChIKey: YUDJUMNSADXQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[[(1,3-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: 14.612707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5605992
• LogD (pH = 7.4): 0.0085014915
• Log P: 1.804832
• 摩尔折射率: 125.4225 cm^3
• 极化性: 42.536884 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7