(1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 534423
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c12c(sc(c2CC)C)ncnc1N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C20H24N4OS/c1-3-15-13(2)26-20-17(15)19(22-12-23-20)24-10-7-14(8-11-24)18(25)16-6-4-5-9-21-16/h4-6,9,12,14,18,25H,3,7-8,10-11H2,1-2H3
• InChIKey: PSKUQJHPCQFWGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1222568
• LogD (pH = 7.4): 4.1777163
• Log P: 4.178464
• 摩尔折射率: 105.6767 cm^3
• 极化性: 40.180202 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.28
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4