1-ethyl-4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 338408
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c1(cn(c(c1)C#N)CC)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCn1cc(cc1C#N)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H20N4/c1-3-23-13-15(9-18(23)10-20)12-22(2)14-17-6-4-5-16-11-21-8-7-19(16)17/h4-9,11,13H,3,12,14H2,1-2H3
• InChIKey: MIASYLBAFYOEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24854705
• LogD (pH = 7.4): 1.5333325
• Log P: 2.8473854
• 摩尔折射率: 93.5098 cm^3
• 极化性: 36.794266 Å^3
• 极化表面积: 44.85 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: 2.67
• LOG S: -2.96
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5