2-{4-methyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 738503
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(N2CCC(N3CCSCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c1-15-14-19(22-20(21-15)17-4-2-3-5-18(17)25)24-8-6-16(7-9-24)23-10-12-26-13-11-23/h2-5,14,16,25H,6-13H2,1H3
• InChIKey: NZGVWLFSIBGTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-[4-methyl-6-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.313309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33564276
• LogD (pH = 7.4): 2.0257304
• Log P: 2.1507742
• 摩尔折射率: 120.2591 cm^3
• 极化性: 42.03142 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.02
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3