N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 695313
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N(C1CC1)(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)Cc1ncccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN(C2CC2)Cc2ccccn2)c(cc1C)C
• InChI: InChI=1S/C24H34N4/c1-19-14-20(2)22(15-21(19)16-27-12-10-26(3)11-13-27)17-28(24-7-8-24)18-23-6-4-5-9-25-23/h4-6,9,14-15,24H,7-8,10-13,16-18H2,1-3H3
• InChIKey: PFTDVHNCCMJHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87337846
• LogD (pH = 7.4): 2.3883514
• Log P: 3.7838387
• 摩尔折射率: 118.4206 cm^3
• 极化性: 45.987587 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.66
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7