2-cyclopropyl-5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 394700
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(CN(C(=O)c2c(nc(nc2)C2CC2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-15-17(13-23-20(24-15)16-9-10-16)21(27)25-11-12-26(22(2,3)14-25)18-7-5-6-8-19(18)28-4/h5-8,13,16H,9-12,14H2,1-4H3
• InChIKey: GIZRXUPQHJCJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9121192
• LogD (pH = 7.4): 2.912447
• Log P: 2.9124513
• 摩尔折射率: 110.278 cm^3
• 极化性: 41.4333 Å^3
• 极化表面积: 58.56 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: 1.78
• LOG S: -3.49
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4