1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 639302
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H18N6O/c1-13-4-2-5-18-15(13)21-8-10-22(11-9-21)16(24)14-12-23-7-3-6-19-17(23)20-14/h2-7,12H,8-11H2,1H3
• InChIKey: JZKKJKRZQKGMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(3-methylpyridin-2-yl)piperazine
• 别名: 2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 极化性: 33.50455 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.039576627
• LogD (pH = 7.4): 1.0045167
• Log P: 1.119584
• 摩尔折射率: 93.0358 cm^3

Provided by Chembridge

• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.67