[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 554109
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1cnc(nc1)SC)C)C
• Canonical SMILES: CSc1ncc(cn1)CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H23N5S/c1-11-14(12(2)19-18-11)6-5-7-20(3)10-13-8-16-15(21-4)17-9-13/h8-9H,5-7,10H2,1-4H3,(H,18,19)
• InChIKey: LBUQGZBLWRBERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35375822
• LogD (pH = 7.4): 1.4191233
• Log P: 2.3909538
• 摩尔折射率: 91.3671 cm^3
• 极化性: 34.034523 Å^3
• 极化表面积: 57.7 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: 2.46
• LOG S: -2.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7