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

• ChemBase编号: 391927
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(CC(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H28N4O3/c1-14-19(15(2)24-21(22)23-14)11-20(26)25-9-5-6-16(12-25)13-28-18-8-4-7-17(10-18)27-3/h4,7-8,10,16H,5-6,9,11-13H2,1-3H3,(H2,22,23,24)
• InChIKey: ZVFMTFSKYOAWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 5-(2-{3-[(3-methoxyphenoxy)methyl]-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): 1.2660338
• LogD (pH = 7.4): 1.4345434
• Log P: 1.4371911
• 摩尔折射率: 108.6415 cm^3
• 极化性: 41.21471 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.92
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 6