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

• ChemBase编号: 532794
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: n1c(N(Cc2c(nccc2)Cl)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C16H20ClN5O/c1-21(10-12-4-2-7-18-15(12)17)16-19-8-6-14(20-16)22-9-3-5-13(23)11-22/h2,4,6-8,13,23H,3,5,9-11H2,1H3
• InChIKey: LLTYCYUHLBLRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.6455517
• 摩尔折射率: 93.6643 cm^3
• 极化性: 34.248642 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5007461
• LogD (pH = 7.4): 2.5335824

Provided by Chembridge

• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1