5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 527134
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: N1C(C(=O)NCc2c(N3CCN(CC3)C)nccc2)Cc2c1ccc(c2)Cl
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C20H24ClN5O/c1-25-7-9-26(10-8-25)19-14(3-2-6-22-19)13-23-20(27)18-12-15-11-16(21)4-5-17(15)24-18/h2-6,11,18,24H,7-10,12-13H2,1H3,(H,23,27)
• InChIKey: XYCZIYOOKOERQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.538762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25755063
• LogD (pH = 7.4): 1.9438916
• Log P: 2.2530518
• 摩尔折射率: 110.1629 cm^3
• 极化性: 41.006836 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.95
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4