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

• ChemBase编号: 436405
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(cn(nc1)C)CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H30N6O/c1-24-11-5-4-6-18(24)9-10-21-20(27)17-7-8-19(22-13-17)25(2)14-16-12-23-26(3)15-16/h7-8,12-13,15,18H,4-6,9-11,14H2,1-3H3,(H,21,27)
• InChIKey: VEYGMTWXOZRJFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.691361
• LogD (pH = 7.4): -0.12286196
• Log P: 1.6734618
• 摩尔折射率: 120.831 cm^3
• 极化性: 40.776237 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: 2.51
• LOG S: -4.22
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7