1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 549243
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC(c2nc([nH]n2)C)C)CC1
• Canonical SMILES: Cc1[nH]nc(n1)C(NC1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C18H25N7S/c1-10-12(3)26-18-15(10)17(19-9-20-18)25-7-5-14(6-8-25)21-11(2)16-22-13(4)23-24-16/h9,11,14,21H,5-8H2,1-4H3,(H,22,23,24)
• InChIKey: WONUEUPWDMZTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.04066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4415044
• LogD (pH = 7.4): 3.0539203
• Log P: 3.247074
• 摩尔折射率: 106.9304 cm^3
• 极化性: 39.686016 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 1.81
• LOG S: -2.45
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4