1,3,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 763226
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCC1(CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2c(C)c3c(n2C)c(C)ccc3)CC1
• InChI: InChI=1S/C22H32N4O/c1-16-6-5-7-18-17(2)20(25(4)19(16)18)21(27)23-14-22(8-9-22)15-26-12-10-24(3)11-13-26/h5-7H,8-15H2,1-4H3,(H,23,27)
• InChIKey: CUOLBLSIZQDALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)indole-2-carboxamide
• 别名: 1,3,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.707712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05946633
• LogD (pH = 7.4): 1.7040536
• Log P: 2.7505171
• 摩尔折射率: 111.8679 cm^3
• 极化性: 43.70203 Å^3
• 极化表面积: 40.51 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 5