{[4-(1H-imidazol-1-yl)phenyl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 523021
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: n1(cncc1)c1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H20N4/c1-24(15-19-4-2-3-18-13-22-10-9-21(18)19)14-17-5-7-20(8-6-17)25-12-11-23-16-25/h2-13,16H,14-15H2,1H3
• InChIKey: RGXYXUIGHCIZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6356807
• LogD (pH = 7.4): 1.3719996
• Log P: 3.1740844
• 摩尔折射率: 111.455 cm^3
• 极化性: 40.81 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.35
• LOG S: -3.45
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5