[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 638621
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: n1[nH]c(cc1C)CC(NCc1cnc(nc1)SCCC)C
• Canonical SMILES: CCCSc1ncc(cn1)CNC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H23N5S/c1-4-5-21-15-17-9-13(10-18-15)8-16-11(2)6-14-7-12(3)19-20-14/h7,9-11,16H,4-6,8H2,1-3H3,(H,19,20)
• InChIKey: YKNDDACXCONVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(3-methyl-1H-pyrazol-5-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.189011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80411786
• LogD (pH = 7.4): 0.6519294
• Log P: 2.247203
• 摩尔折射率: 90.0502 cm^3
• 极化性: 34.11273 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.01
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8