5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 498900
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(CN2C(CN(c3ccc(cc3)OC)CC2)C)cn1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-17-15-26(19-5-7-20(27-2)8-6-19)12-11-25(17)16-18-13-22-21(23-14-18)24-9-3-4-10-24/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3
• InChIKey: ZTFJXWBIZVMWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4788438
• LogD (pH = 7.4): 2.968433
• Log P: 3.1809032
• 摩尔折射率: 110.6112 cm^3
• 极化性: 41.41098 Å^3
• 极化表面积: 44.73 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: 2.89
• LOG S: -3.34
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5