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

• ChemBase编号: 402539
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H20F2N4O/c1-11-4-5-12(16(19)15(11)18)9-21-17-20-7-6-14(22-17)23-8-2-3-13(24)10-23/h4-7,13,24H,2-3,8-10H2,1H3,(H,20,21,22)
• InChIKey: DMJLHQADEJFUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.466756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9824187
• LogD (pH = 7.4): 3.0491965
• Log P: 3.2025619
• 摩尔折射率: 91.1943 cm^3
• 极化性: 32.5132 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.31
• LOG S: -4.46
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4