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

• ChemBase编号: 514669
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(Cn2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H26N6OS/c1-12-13(2)27-18-16(12)17(20-11-21-18)24-7-5-14(6-8-24)9-25-10-15(22-23-25)19(3,4)26/h10-11,14,26H,5-9H2,1-4H3
• InChIKey: BKHTYUPNRJTNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{5,6-dimethylthieno[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-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{[1-(5,6-dimethylthieno[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): 3.7810426
• LogD (pH = 7.4): 3.7880354
• Log P: 3.7881255
• 摩尔折射率: 119.9549 cm^3
• 极化性: 40.634552 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: 2.38
• LOG S: -4.05
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4