4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-[(4-methylphenyl)sulfanyl]pyrimidin-2-amine

• ChemBase编号: 715943
• 分子式: C19H23N7S
• 平均质量: 381.49782
• 单一同位素质量: 381.17356477
• SMILES: n1c(N2CCN(Cc3ncc[nH]3)CC2)cc(nc1N)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1cc(nc(n1)N)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H23N7S/c1-14-2-4-15(5-3-14)27-18-12-17(23-19(20)24-18)26-10-8-25(9-11-26)13-16-21-6-7-22-16/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H2,20,23,24)
• InChIKey: VPDSJSWJQSADML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-[(4-methylphenyl)sulfanyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-[(4-methylphenyl)sulfanyl]pyrimidin-2-amine
• 别名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-[(4-methylphenyl)thio]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.618394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6830423
• LogD (pH = 7.4): 3.3357832
• Log P: 3.4250145
• 摩尔折射率: 113.0941 cm^3
• 极化性: 41.630947 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.45
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5