N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 649223
• 分子式: C16H24N6S2
• 平均质量: 364.53196
• 单一同位素质量: 364.1503868
• SMILES: n1c(N2CCC(CC2)NCCSc2n(ccn2)C)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C16H24N6S2/c1-21-11-7-19-16(21)24-12-8-17-13-4-9-22(10-5-13)14-3-6-18-15(20-14)23-2/h3,6-7,11,13,17H,4-5,8-10,12H2,1-2H3
• InChIKey: VSYIQDNRLCXZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9371997
• LogD (pH = 7.4): 0.5247249
• Log P: 2.6627069
• 摩尔折射率: 104.7016 cm^3
• 极化性: 39.517853 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.87
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7