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

• ChemBase编号: 854983
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C17H25N7/c1-11(2)8-14(17-18-10-20-23(17)5)22-16-9-13(12(3)4)21-15-6-7-19-24(15)16/h6-7,9-12,14,22H,8H2,1-5H3
• InChIKey: SMHIEOFZJBPBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]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): 2.9517016
• LogD (pH = 7.4): 2.9517872
• Log P: 2.9517884
• 摩尔折射率: 117.1982 cm^3
• 极化性: 35.45876 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: 2.64
• LOG S: -3.84
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6