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

• ChemBase编号: 446810
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(CC(=O)N2CCC(Oc3c(Cl)cccc3)CC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23ClN4O2/c1-12-15(13(2)23-19(21)22-12)11-18(25)24-9-7-14(8-10-24)26-17-6-4-3-5-16(17)20/h3-6,14H,7-11H2,1-2H3,(H2,21,22,23)
• InChIKey: OWPDBJOLSWHXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-chlorophenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-chlorophenoxy)piperidin-1-yl]ethanone
• 别名: 5-{2-[4-(2-chlorophenoxy)-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): 1.5255923
• LogD (pH = 7.4): 1.6941018
• Log P: 1.6967496
• 摩尔折射率: 102.2639 cm^3
• 极化性: 38.756096 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.21
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4