2-(pyridin-2-yl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 567971
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: N1(C2CCSCC2)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H25N5S/c1-2-6-20-18(3-1)19-21-13-16(14-22-19)15-23-7-9-24(10-8-23)17-4-11-25-12-5-17/h1-3,6,13-14,17H,4-5,7-12,15H2
• InChIKey: LBGYGDFSZUPAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96311617
• LogD (pH = 7.4): 0.77867913
• Log P: 2.120985
• 摩尔折射率: 114.6504 cm^3
• 极化性: 41.01451 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.66
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4