(isoquinolin-5-ylmethyl)(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 795148
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: n1(c2nccs2)c(CN(Cc2c3c(cncc3)ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H18N4S/c1-22(13-16-5-2-4-15-12-20-8-7-18(15)16)14-17-6-3-10-23(17)19-21-9-11-24-19/h2-12H,13-14H2,1H3
• InChIKey: SBGDBBOKBXQEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (isoquinolin-5-ylmethyl)methyl{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5210436
• LogD (pH = 7.4): 2.295243
• Log P: 3.6354825
• 摩尔折射率: 107.8182 cm^3
• 极化性: 38.695004 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: 2.97
• LOG S: -3.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5