N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide

• ChemBase编号: 372320
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(ncc2)CCC)cccn1
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O/c1-3-5-18-14-16(7-9-21-18)20(26)23-15-17-6-4-8-22-19(17)25-12-10-24(2)11-13-25/h4,6-9,14H,3,5,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: JOCCJCGEMLOCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.199301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15724544
• LogD (pH = 7.4): 1.8535048
• Log P: 2.162786
• 摩尔折射率: 104.9435 cm^3
• 极化性: 39.387997 Å^3
• 极化表面积: 61.36 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: 1.87
• LOG S: -3.37
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6