(isoquinolin-5-ylmethyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 330415
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1(c(CN(Cc2c3c(cncc3)ccc2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H19N5/c1-24(14-17-6-2-5-16-13-21-11-8-19(16)17)15-18-7-3-12-25(18)20-22-9-4-10-23-20/h2-13H,14-15H2,1H3
• InChIKey: NYVNYZMUPSOVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (isoquinolin-5-ylmethyl)methyl[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.056177568
• LogD (pH = 7.4): 1.7220147
• Log P: 3.0477154
• 摩尔折射率: 109.7468 cm^3
• 极化性: 39.169537 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.48
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5