N,N-dimethyl-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 677256
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H26N4OS/c1-19(2)16-4-3-14(13-18-16)17(22)21-9-7-20(8-10-21)15-5-11-23-12-6-15/h3-4,13,15H,5-12H2,1-2H3
• InChIKey: KVUSWEMZBPBAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-{[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: 0
• LogD (pH = 5.5): -0.77467835
• LogD (pH = 7.4): 0.9876638
• Log P: 1.455847
• 摩尔折射率: 98.0182 cm^3
• 极化性: 36.78939 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3