4-methyl-2-(4-methyl-3-phenylpiperazin-1-yl)pyrimidine

• ChemBase编号: 779200
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(N2CC(N(CC2)C)c2ccccc2)nc(ccn1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1nccc(n1)C
• InChI: InChI=1S/C16H20N4/c1-13-8-9-17-16(18-13)20-11-10-19(2)15(12-20)14-6-4-3-5-7-14/h3-9,15H,10-12H2,1-2H3
• InChIKey: DSIRWIAQCKADIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methyl-3-phenylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methyl-3-phenylpiperazin-1-yl)pyrimidine
• 别名: 4-methyl-2-(4-methyl-3-phenylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5300878
• LogD (pH = 7.4): 2.1988015
• Log P: 2.5992954
• 摩尔折射率: 82.0213 cm^3
• 极化性: 31.050667 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2