3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 674001
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H27N5O2/c1-16-5-3-7-19(27)25(16)10-8-18(26)22-15-17-6-4-9-21-20(17)24-13-11-23(2)12-14-24/h3-7,9H,8,10-15H2,1-2H3,(H,22,26)
• InChIKey: WRJQTDKXEWQWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.507339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3647213
• LogD (pH = 7.4): 0.32160133
• Log P: 0.6307618
• 摩尔折射率: 109.5119 cm^3
• 极化性: 40.1948 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6