5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 639443
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)OC)CC1)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-13-24(16-6-8-17(27-5)9-7-16)10-11-25(14)19(26)18-12-21-20(23(3)4)22-15(18)2/h6-9,12,14H,10-11,13H2,1-5H3
• InChIKey: IUIFHSZRFIUHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2426476
• LogD (pH = 7.4): 2.2628088
• Log P: 2.2630715
• 摩尔折射率: 107.9908 cm^3
• 极化性: 39.69924 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4