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

• ChemBase编号: 847587
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H23N5OS/c1-13-15(22-6-2-5-18-17(22)19-13)16(23)21-9-7-20(8-10-21)14-3-11-24-12-4-14/h2,5-6,14H,3-4,7-12H2,1H3
• InChIKey: WGSVTLUQVBMPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.309472
• LogD (pH = 7.4): -0.60876423
• Log P: -0.14356157
• 摩尔折射率: 98.6336 cm^3
• 极化性: 36.72778 Å^3
• 极化表面积: 53.74 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: 0.78
• LOG S: -2.38
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2