2-(pyridin-4-yl)-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 338689
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H23N5OS/c25-19(16-13-21-18(22-14-16)15-1-5-20-6-2-15)24-9-7-23(8-10-24)17-3-11-26-12-4-17/h1-2,5-6,13-14,17H,3-4,7-12H2
• InChIKey: PRNIKEAWQRFSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-4-yl)-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-(4-pyridinyl)-5-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9801624
• LogD (pH = 7.4): 0.6767345
• Log P: 1.0507374
• 摩尔折射率: 115.3515 cm^3
• 极化性: 40.46004 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3