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

• ChemBase编号: 545281
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(CC(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(nc(nc1C)N)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H26N4O3/c1-13-16(14(2)23-20(21)22-13)12-19(25)24-10-8-15(9-11-24)27-18-7-5-4-6-17(18)26-3/h4-7,15H,8-12H2,1-3H3,(H2,21,22,23)
• InChIKey: VDMQJMJCYDXWTH-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-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: 5-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76387644
• LogD (pH = 7.4): 0.93238586
• Log P: 0.9350336
• 摩尔折射率: 103.9223 cm^3
• 极化性: 39.378178 Å^3
• 极化表面积: 90.57 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5