4-methyl-5-(3-phenylpiperazine-1-carbonyl)-2-(propan-2-yl)pyrimidine

• ChemBase编号: 846632
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-13(2)18-21-11-16(14(3)22-18)19(24)23-10-9-20-17(12-23)15-7-5-4-6-8-15/h4-8,11,13,17,20H,9-10,12H2,1-3H3
• InChIKey: FSWNXWWIXVMFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(3-phenylpiperazine-1-carbonyl)-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine
• 别名: 2-isopropyl-4-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): 0.6863237
• LogD (pH = 7.4): 2.1794574
• Log P: 2.395866
• 摩尔折射率: 95.0496 cm^3
• 极化性: 36.341408 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.09
• LOG S: -2.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3