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

• ChemBase编号: 678714
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCC)C(C)C)cc(n2)C
• Canonical SMILES: CCCn1cnnc1CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H23N7/c1-5-6-22-10-18-20-16(22)9-17-14-8-13(11(2)3)19-15-7-12(4)21-23(14)15/h7-8,10-11,17H,5-6,9H2,1-4H3
• InChIKey: INLPELHKAJDFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5425395
• LogD (pH = 7.4): 1.5430224
• Log P: 1.5430285
• 摩尔折射率: 102.885 cm^3
• 极化性: 33.550236 Å^3
• 极化表面积: 72.93 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: 2.4
• LOG S: -3.54
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6