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

• ChemBase编号: 490637
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(c2nc(N3Cc4c(scc4)CC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H17N5S/c1-11-7-17-16(19-15(11)13-8-18-20(2)9-13)21-5-3-14-12(10-21)4-6-22-14/h4,6-9H,3,5,10H2,1-2H3
• InChIKey: XKAUGMXQDSHKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidine
• 别名: 5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4872298
• LogD (pH = 7.4): 3.4881537
• Log P: 3.4881654
• 摩尔折射率: 100.7282 cm^3
• 极化性: 33.9213 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2