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

• ChemBase编号: 396558
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H24N4OS/c22-17(14-11-18-16(19-12-14)13-1-2-13)21-7-5-20(6-8-21)15-3-9-23-10-4-15/h11-13,15H,1-10H2
• InChIKey: CTUSNCTUVXXIGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8786348
• LogD (pH = 7.4): 0.77877843
• Log P: 1.1563619
• 摩尔折射率: 94.1209 cm^3
• 极化性: 35.8037 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3