2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 327193
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: n12c(nc(cc1NC(c1nc([nH]n1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1[nH]nc(n1)C(Nc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C15H21N7/c1-8(2)12-7-14(22-13(18-12)6-9(3)21-22)16-10(4)15-17-11(5)19-20-15/h6-8,10,16H,1-5H3,(H,17,19,20)
• InChIKey: LATOVPBWGHTUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 9.027369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4557197
• LogD (pH = 7.4): 2.4466605
• Log P: 2.4565048
• 摩尔折射率: 97.5245 cm^3
• 极化性: 31.705215 Å^3
• 极化表面积: 83.79 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4