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

• ChemBase编号: 540591
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-21(2)14-24(10-11-25(21)17-6-8-18(27-3)9-7-17)20(26)16-12-22-19(23-13-16)15-4-5-15/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3
• InChIKey: JVQZTDOWAQJVRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6979547
• LogD (pH = 7.4): 2.7115471
• Log P: 2.7117233
• 摩尔折射率: 105.6865 cm^3
• 极化性: 39.66835 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: 1.11
• LOG S: -2.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4