1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 576050
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)n2cnnc2)c2c(n1)ccs2
• InChI: InChI=1S/C14H16N6S/c1-10-17-12-4-7-21-13(12)14(18-10)19-5-2-11(3-6-19)20-8-15-16-9-20/h4,7-9,11H,2-3,5-6H2,1H3
• InChIKey: CGYMUSJOJBDKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 2-methyl-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3238652
• LogD (pH = 7.4): 1.3952029
• Log P: 1.3961931
• 摩尔折射率: 84.6456 cm^3
• 极化性: 31.546986 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.88
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2