(propan-2-yl)({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 438110
• 分子式: C18H29N5S
• 平均质量: 347.52136
• 单一同位素质量: 347.21436695
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cnc(nc1)SCCC)C(C)C
• Canonical SMILES: CCCSc1ncc(cn1)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5S/c1-7-8-24-18-19-9-16(10-20-18)11-23(13(2)3)12-17-14(4)21-22(6)15(17)5/h9-10,13H,7-8,11-12H2,1-6H3
• InChIKey: JOPWDWBJFQUTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(propylthio)pyrimidin-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2539904
• LogD (pH = 7.4): 2.9248013
• Log P: 3.3303354
• 摩尔折射率: 115.7163 cm^3
• 极化性: 39.556873 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.94
• LOG S: -3.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8