2-(4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 531777
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H17N7O/c1-12-13(23-7-3-6-19-16(23)20-12)14(24)21-8-10-22(11-9-21)15-17-4-2-5-18-15/h2-7H,8-11H2,1H3
• InChIKey: VATLZBNDNGWGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35202092
• LogD (pH = 7.4): -0.34985363
• Log P: -0.34982592
• 摩尔折射率: 91.2893 cm^3
• 极化性: 32.639755 Å^3
• 极化表面积: 79.52 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.91
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2