2-{1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 717616
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nnn(c1)CC1CCN(c2c3c(scc3C)ncn2)CC1)C(O)(C)C
• Canonical SMILES: Cc1csc2c1c(ncn2)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H24N6OS/c1-12-10-26-17-15(12)16(19-11-20-17)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: FAHLWMLWCAAOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{5-methylthieno[2,3-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-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{[1-(5-methylthieno[2,3-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): 3.1343782
• LogD (pH = 7.4): 3.1421642
• Log P: 3.1422648
• 摩尔折射率: 114.8986 cm^3
• 极化性: 38.878674 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: 1.93
• LOG S: -3.57
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4