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

• ChemBase编号: 409919
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n12c(nc(cc1NC(c1ncnn1CCC)C)C(C)C)cc(n2)C
• Canonical SMILES: CCCn1ncnc1C(Nc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C17H25N7/c1-6-7-23-17(18-10-19-23)13(5)20-16-9-14(11(2)3)21-15-8-12(4)22-24(15)16/h8-11,13,20H,6-7H2,1-5H3
• InChIKey: IUDOBJIPNUZYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]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): 2.7079704
• LogD (pH = 7.4): 2.7083735
• Log P: 2.7083788
• 摩尔折射率: 117.3887 cm^3
• 极化性: 35.379612 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: 2.75
• LOG S: -3.94
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6