4-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyrimidine

• ChemBase编号: 377453
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(c2cc(C3CC3)ncn2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H24N4O/c1-14-12-22(17-5-3-4-6-18(17)24-2)9-10-23(14)19-11-16(15-7-8-15)20-13-21-19/h3-6,11,13-15H,7-10,12H2,1-2H3
• InChIKey: YNLTVPFUZXVCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3631215
• LogD (pH = 7.4): 3.655145
• Log P: 3.6605468
• 摩尔折射率: 96.8857 cm^3
• 极化性: 36.121693 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.26
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4