N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)pentanamide

• ChemBase编号: 829848
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(n2cccc2)CCC)cccn1
• Canonical SMILES: CCCC(n1cccc1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O/c1-3-7-18(24-10-4-5-11-24)20(26)22-16-17-8-6-9-21-19(17)25-14-12-23(2)13-15-25/h4-6,8-11,18H,3,7,12-16H2,1-2H3,(H,22,26)
• InChIKey: HKZBTNUWXOFDBN-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-(1H-pyrrol-1-yl)pentanamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyrrol-1-yl)pentanamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.353215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76831925
• LogD (pH = 7.4): 2.45464
• Log P: 2.7637997
• 摩尔折射率: 105.3838 cm^3
• 极化性: 40.13004 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7