5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 477638
• 分子式: C20H18N6S
• 平均质量: 374.46212
• 单一同位素质量: 374.13136561
• SMILES: n1c([nH]c2c1CN(Cc1cnc(c3sccc3)nc1)CC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)CCN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H18N6S/c1-3-15(11-21-6-1)19-24-16-5-7-26(13-17(16)25-19)12-14-9-22-20(23-10-14)18-4-2-8-27-18/h1-4,6,8-11H,5,7,12-13H2,(H,24,25)
• InChIKey: GXCHEQWZELLGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 2-pyridin-3-yl-5-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.965898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47012088
• LogD (pH = 7.4): 2.0187302
• Log P: 2.2225454
• 摩尔折射率: 126.8534 cm^3
• 极化性: 41.34695 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.45
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4