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

• ChemBase编号: 421050
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(CC(=O)N2CCC(CC2)OCc2ccccc2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H26N4O2/c1-14-18(15(2)23-20(21)22-14)12-19(25)24-10-8-17(9-11-24)26-13-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H2,21,22,23)
• InChIKey: UZYSWCANDMJUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9549957
• LogD (pH = 7.4): 1.1235051
• Log P: 1.1261529
• 摩尔折射率: 102.563 cm^3
• 极化性: 38.698795 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.62
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5