1-(2-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 723176
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1c(N(Cc2c(ccs2)C)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-12-6-9-22-14(12)11-19(2)16-17-7-5-15(18-16)20-8-3-4-13(21)10-20/h5-7,9,13,21H,3-4,8,10-11H2,1-2H3
• InChIKey: JBUGENGUSIMPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{methyl[(3-methyl-2-thienyl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3242905
• LogD (pH = 7.4): 3.354988
• Log P: 3.465305
• 摩尔折射率: 91.8862 cm^3
• 极化性: 33.610302 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.17
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4