1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperazine

• ChemBase编号: 695179
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCNC(C1)c1ccccc1)cccn2
• InChI: InChI=1S/C18H19N5O/c1-13-16(23-10-5-8-20-18(23)21-13)17(24)22-11-9-19-15(12-22)14-6-3-2-4-7-14/h2-8,10,15,19H,9,11-12H2,1H3
• InChIKey: RFLHTSBNGUYGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperazine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperazine
• 别名: 2-methyl-3-[(3-phenylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3013122
• LogD (pH = 7.4): 0.18862915
• Log P: 0.40497044
• 摩尔折射率: 93.1686 cm^3
• 极化性: 34.76798 Å^3
• 极化表面积: 62.53 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: 0.81
• LOG S: -2.23
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2