N'1-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 552263
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(CC1)(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C(=O)N
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H23N5O2/c1-20-7-9-21(10-8-20)13-12(3-2-6-18-13)11-19-15(23)16(4-5-16)14(17)22/h2-3,6H,4-5,7-11H2,1H3,(H2,17,22)(H,19,23)
• InChIKey: SSCXDTSYDFZZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.009239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.025112
• LogD (pH = 7.4): -0.33879024
• Log P: -0.029630095
• 摩尔折射率: 88.0501 cm^3
• 极化性: 33.33117 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.01
• LOG S: -1.11
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5