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

• ChemBase编号: 643761
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1)C)C)CNc1ncc(C(=O)NCCC2N(C)CCCC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-15-17(14-24-26(15)3)13-23-19-8-7-16(12-22-19)20(27)21-10-9-18-6-4-5-11-25(18)2/h7-8,12,14,18H,4-6,9-11,13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: ZQWVQFOXQOGADM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1570926
• LogD (pH = 7.4): -0.5598817
• Log P: 1.2377573
• 摩尔折射率: 121.7459 cm^3
• 极化性: 40.69851 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.22
• LOG S: -4.71
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7