4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile

• ChemBase编号: 461261
• 分子式: C19H17N3
• 平均质量: 287.35838
• 单一同位素质量: 287.14224756
• SMILES: N#Cc1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H17N3/c1-22(13-16-7-5-15(11-20)6-8-16)14-18-4-2-3-17-12-21-10-9-19(17)18/h2-10,12H,13-14H2,1H3
• InChIKey: VYRSFKNGJDASSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile
• IUPAC传统名: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile
• 别名: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10193309
• LogD (pH = 7.4): 1.8505216
• Log P: 3.2670162
• 摩尔折射率: 89.2282 cm^3
• 极化性: 35.528313 Å^3
• 极化表面积: 39.92 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: 0
• Log P: 2.85
• LOG S: -2.99
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 4