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

• ChemBase编号: 608454
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2ncccc2C)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C22H31N5O/c1-17-7-6-12-23-20(17)16-27(3)21-10-9-18(15-25-21)22(28)24-13-11-19-8-4-5-14-26(19)2/h6-7,9-10,12,15,19H,4-5,8,11,13-14,16H2,1-3H3,(H,24,28)
• InChIKey: WCPCWWQSBJVDLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79587823
• LogD (pH = 7.4): 0.82589
• Log P: 2.6228225
• 摩尔折射率: 114.2897 cm^3
• 极化性: 43.073944 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.35
• LOG S: -4.34
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7