N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 752435
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(nn2c(c1)CN(c1c3c([nH]cn3)ncn1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C17H23N9O/c1-24(2)7-4-18-17(27)13-8-12-9-25(5-3-6-26(12)23-13)16-14-15(20-10-19-14)21-11-22-16/h8,10-11H,3-7,9H2,1-2H3,(H,18,27)(H,19,20,21,22)
• InChIKey: AMQKOZVMUDKOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.855562
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1459377
• LogD (pH = 7.4): -1.29821
• Log P: -0.330263
• 摩尔折射率: 114.2396 cm^3
• 极化性: 38.06777 Å^3
• 极化表面积: 107.86 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 5