5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 654625
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nn2c(c1)CN(c1nc(c(cn1)C)N)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C15H21N7O2/c1-10-8-18-15(19-13(10)16)21-4-2-5-22-11(9-21)7-12(20-22)14(24)17-3-6-23/h7-8,23H,2-6,9H2,1H3,(H,17,24)(H2,16,18,19)
• InChIKey: HJYSZYYKLBOGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020545
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2929512
• LogD (pH = 7.4): -0.26315957
• Log P: -0.15364793
• 摩尔折射率: 103.3373 cm^3
• 极化性: 32.772316 Å^3
• 极化表面积: 122.19 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.78
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 4