2-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine

• ChemBase编号: 583804
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H18N4O/c1-12-18-9-14(10-19-12)16(21)20-8-7-17-15(11-20)13-5-3-2-4-6-13/h2-6,9-10,15,17H,7-8,11H2,1H3
• InChIKey: ISBRPIJWMDOVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6999406
• LogD (pH = 7.4): 0.7930993
• Log P: 1.0095065
• 摩尔折射率: 81.2567 cm^3
• 极化性: 30.893923 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2