1-(2,6-dimethylpyridin-4-yl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine

• ChemBase编号: 704711
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H22N6O/c1-13-11-16(12-14(2)21-13)23-7-9-24(10-8-23)18(26)17-15(3)22-19-20-5-4-6-25(17)19/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: YYOXRMBYDWQKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9715127
• LogD (pH = 7.4): -1.6721075
• Log P: -0.060033683
• 摩尔折射率: 101.7051 cm^3
• 极化性: 37.023888 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.53
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2