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

• ChemBase编号: 530480
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(CC(=O)N2CCC(Oc3cc(ccc3)C)CC2)c(nc(nc1C)N)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H26N4O2/c1-13-5-4-6-17(11-13)26-16-7-9-24(10-8-16)19(25)12-18-14(2)22-20(21)23-15(18)3/h4-6,11,16H,7-10,12H2,1-3H3,(H2,21,22,23)
• InChIKey: YIWZNVOXKXKKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-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): 1.4349691
• LogD (pH = 7.4): 1.6034786
• Log P: 1.6061263
• 摩尔折射率: 102.5003 cm^3
• 极化性: 38.6116 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: 2.57
• LOG S: -3.98
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4