5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 532155
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c2nc(ncc2OC)NC(Cc2cscc2)C)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NC(Cc1ccsc1)C
• InChI: InChI=1S/C16H19N5OS/c1-11(8-12-5-7-23-10-12)19-16-17-9-14(22-3)15(20-16)13-4-6-18-21(13)2/h4-7,9-11H,8H2,1-3H3,(H,17,19,20)
• InChIKey: JLFMZUPPKBYHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9150305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6319017
• LogD (pH = 7.4): 2.634681
• Log P: 2.6347165
• 摩尔折射率: 103.7626 cm^3
• 极化性: 35.406315 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 3.17
• LOG S: -4.31
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6