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

• ChemBase编号: 452747
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c2c(nc(n1)C)scc2)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1ccs2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H17N5S/c1-8(6-11-7-9(2)18-19-11)15-13-12-4-5-20-14(12)17-10(3)16-13/h4-5,7-8H,6H2,1-3H3,(H,18,19)(H,15,16,17)
• InChIKey: BFLSAGLWWCGDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.1870575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4095364
• LogD (pH = 7.4): 2.54183
• Log P: 2.5437977
• 摩尔折射率: 83.1999 cm^3
• 极化性: 30.567225 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.05
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4