N,N-dimethyl-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 479214
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: N1(C2CCSCC2)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H28N4S/c1-19(2)17-4-3-15(13-18-17)14-20-7-9-21(10-8-20)16-5-11-22-12-6-16/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: ORROLIQTCHNRPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1512029
• LogD (pH = 7.4): 0.5800064
• Log P: 2.0992513
• 摩尔折射率: 97.6891 cm^3
• 极化性: 37.33282 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.55
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4