{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}[1-(4-methylpiperazin-1-yl)propan-2-yl]amine

• ChemBase编号: 773806
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(ncc1)C)c1c(CNC(CN2CCN(CC2)C)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CC(NCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C19H29N5/c1-16(15-23-12-10-22(3)11-13-23)21-14-18-6-4-5-7-19(18)24-9-8-20-17(24)2/h4-9,16,21H,10-15H2,1-3H3
• InChIKey: LXEWFNZBOURQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}[1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(2-methylimidazol-1-yl)phenyl]methyl}[1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8965917
• LogD (pH = 7.4): -1.2379274
• Log P: 1.700163
• 摩尔折射率: 110.1831 cm^3
• 极化性: 39.652626 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.52
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6