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

• ChemBase编号: 490038
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(CC(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc(nc1C)N)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H25N5O2/c1-12-4-5-16(21-11-12)19(26)6-8-24(9-7-19)17(25)10-15-13(2)22-18(20)23-14(15)3/h4-5,11,26H,6-10H2,1-3H3,(H2,20,22,23)
• InChIKey: KIWPKFZCZHBTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20135276
• LogD (pH = 7.4): 0.08401319
• Log P: 0.08839438
• 摩尔折射率: 100.2137 cm^3
• 极化性: 37.664906 Å^3
• 极化表面积: 105.23 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.24
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3