[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 740973
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1cnc(c2sccc2)nc1)C
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1cnc(nc1)c1cccs1)C)C
• InChI: InChI=1S/C17H21N5S/c1-4-22-12-15(13(2)20-22)11-21(3)10-14-8-18-17(19-9-14)16-6-5-7-23-16/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: GSMTVLWUTLCKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1157498
• LogD (pH = 7.4): 2.4540021
• Log P: 2.5887537
• 摩尔折射率: 116.4221 cm^3
• 极化性: 36.29605 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6