5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 774687
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(C(CN(Cc2cnc(nc2)C(C)C)CC1)c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H26N4/c1-15(2)19-20-11-16(12-21-19)13-23-10-9-22(3)18(14-23)17-7-5-4-6-8-17/h4-8,11-12,15,18H,9-10,13-14H2,1-3H3
• InChIKey: QHDFVAWMUOBWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine
• 别名: 2-isopropyl-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7267283
• LogD (pH = 7.4): 2.5114925
• Log P: 3.2862282
• 摩尔折射率: 95.4237 cm^3
• 极化性: 36.98216 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.42
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4