4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 371600
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(CN(Cc2nc(ncc2)C(C)C)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)20-22-11-10-17(23-20)14-24-12-13-25(21(3,4)15-24)18-6-8-19(26-5)9-7-18/h6-11,16H,12-15H2,1-5H3
• InChIKey: VDXCXNFKNNXZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6235611
• LogD (pH = 7.4): 3.9084876
• Log P: 4.0244026
• 摩尔折射率: 106.6374 cm^3
• 极化性: 40.931488 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.12
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5