4-cyclobutyl-6-methyl-2-(3-phenylpiperazin-1-yl)pyrimidine

• ChemBase编号: 696464
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H24N4/c1-14-12-17(15-8-5-9-15)22-19(21-14)23-11-10-20-18(13-23)16-6-3-2-4-7-16/h2-4,6-7,12,15,18,20H,5,8-11,13H2,1H3
• InChIKey: USSJLJVRYMIVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-(3-phenylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-(3-phenylpiperazin-1-yl)pyrimidine
• 别名: 4-cyclobutyl-6-methyl-2-(3-phenylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8244297
• LogD (pH = 7.4): 2.5213766
• Log P: 3.5719824
• 摩尔折射率: 93.3183 cm^3
• 极化性: 35.769367 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.82
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3