N-methyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 661105
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H24N4OS/c1-17-15-12-13(2-5-18-15)16(21)20-8-6-19(7-9-20)14-3-10-22-11-4-14/h2,5,12,14H,3-4,6-11H2,1H3,(H,17,18)
• InChIKey: LKPOAFMLEDKVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4365913
• LogD (pH = 7.4): 0.33586362
• Log P: 0.82058126
• 摩尔折射率: 93.7834 cm^3
• 极化性: 34.94999 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3