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

• ChemBase编号: 768526
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C18H20N4OS/c1-12-13(2)24-17-15(12)16(20-11-21-17)22-9-6-18(23,7-10-22)14-5-3-4-8-19-14/h3-5,8,11,23H,6-7,9-10H2,1-2H3
• InChIKey: GLNHRSSZKGZOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.241708
• LogD (pH = 7.4): 3.288856
• Log P: 3.2894852
• 摩尔折射率: 96.5522 cm^3
• 极化性: 36.499218 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2