2-ethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrimidine

• ChemBase编号: 856838
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O/c1-3-17-19-11-15(12-20-17)18(23)22-10-9-21(2)13-16(22)14-7-5-4-6-8-14/h4-8,11-12,16H,3,9-10,13H2,1-2H3
• InChIKey: AEZTYOWTOOQZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrimidine
• 别名: 2-ethyl-5-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84589887
• LogD (pH = 7.4): 1.9882334
• Log P: 2.0664322
• 摩尔折射率: 91.1783 cm^3
• 极化性: 34.57716 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3