N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 756424
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n1(nc(cc1C)C)CC(Nc1c2c(nc(n1)C)scc2)C
• Canonical SMILES: Cc1nc(NC(Cn2nc(cc2C)C)C)c2c(n1)scc2
• InChI: InChI=1S/C15H19N5S/c1-9-7-11(3)20(19-9)8-10(2)16-14-13-5-6-21-15(13)18-12(4)17-14/h5-7,10H,8H2,1-4H3,(H,16,17,18)
• InChIKey: CUDZXMZOKDJOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化性: 32.327393 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.135628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.725316
• LogD (pH = 7.4): 2.8542018
• Log P: 2.8561134
• 摩尔折射率: 98.2991 cm^3

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.57