2-{1-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 651783
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(N3CCC(Cn4nnc(c4)C(O)(C)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H24N6OS/c1-12-10-26-16-15(12)19-11-20-17(16)23-6-4-13(5-7-23)8-24-9-14(21-22-24)18(2,3)25/h9-11,13,25H,4-8H2,1-3H3
• InChIKey: XZPNIIKEYNSQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1553457
• LogD (pH = 7.4): 3.1605856
• Log P: 3.160653
• 摩尔折射率: 114.574 cm^3
• 极化性: 39.524166 Å^3
• 极化表面积: 79.96 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: 2.14
• LOG S: -3.75
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4