2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-fluorophenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 675303
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23FN4O/c1-12-16(13(2)23-19(21)22-12)11-18(25)24-9-4-3-8-17(24)14-6-5-7-15(20)10-14/h5-7,10,17H,3-4,8-9,11H2,1-2H3,(H2,21,22,23)
• InChIKey: HMHTYFMGBIOCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-fluorophenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-fluorophenyl)piperidin-1-yl]ethanone
• 别名: 5-{2-[2-(3-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0466454
• LogD (pH = 7.4): 2.2151542
• Log P: 2.2178018
• 摩尔折射率: 96.1161 cm^3
• 极化性: 35.83437 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3