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

• ChemBase编号: 725209
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C15H21N7/c1-10(2)7-12(15-16-9-18-21(15)4)20-14-8-11(3)19-13-5-6-17-22(13)14/h5-6,8-10,12,20H,7H2,1-4H3
• InChIKey: OYRHNGZICMVTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-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): 1.7081761
• LogD (pH = 7.4): 1.7082652
• Log P: 1.7082663
• 摩尔折射率: 107.9968 cm^3
• 极化性: 31.783264 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.89
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5