2-cyclopropyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 844826
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1)C1CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N4O/c1-14-5-3-4-6-18(14)23-9-10-24(15(2)13-23)20(25)17-11-21-19(22-12-17)16-7-8-16/h3-6,11-12,15-16H,7-10,13H2,1-2H3
• InChIKey: QBUAYVKCNFYDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.244207
• LogD (pH = 7.4): 3.252566
• Log P: 3.2526736
• 摩尔折射率: 99.6263 cm^3
• 极化性: 37.07082 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3