2-(methoxymethyl)-5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 770429
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(CN(Cc2cnc(nc2)COC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-20(2)15-23(13-16-11-21-19(14-25-3)22-12-16)9-10-24(20)17-7-5-6-8-18(17)26-4/h5-8,11-12H,9-10,13-15H2,1-4H3
• InChIKey: RUIXYBSMKSNIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.719823
• LogD (pH = 7.4): 2.2268803
• Log P: 2.450091
• 摩尔折射率: 104.4116 cm^3
• 极化性: 39.84823 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.43
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6