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

• ChemBase编号: 524946
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: c1cnc(nc1)n1cccc1CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C19H18N6S/c1-3-15(25(8-1)19-20-6-2-7-21-19)11-24-9-4-16-17(23-13-22-16)18(24)14-5-10-26-12-14/h1-3,5-8,10,12-13,18H,4,9,11H2,(H,22,23)
• InChIKey: YIMRODMTACHWBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7123326
• LogD (pH = 7.4): 2.623408
• Log P: 2.6869726
• 摩尔折射率: 112.6473 cm^3
• 极化性: 38.58542 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.97
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4