(1-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 599234
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(nc(cc1NCCN1CC(CO)CCC1)C)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)CCNc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-12-18(22-19(21-15)17-7-3-2-4-8-17)20-9-11-23-10-5-6-16(13-23)14-24/h2-4,7-8,12,16,24H,5-6,9-11,13-14H2,1H3,(H,20,21,22)
• InChIKey: RKGMXFOPHZMKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0766791
• LogD (pH = 7.4): 1.3041341
• Log P: 2.597598
• 摩尔折射率: 109.6948 cm^3
• 极化性: 37.87517 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.18
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6