N,N-dimethyl-2-{[(9H-purin-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 508683
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2)N(C)C
• InChI: InChI=1S/C16H21N9O/c1-23(2)16(26)24-4-3-5-25-12(8-24)6-11(22-25)7-17-14-13-15(19-9-18-13)21-10-20-14/h6,9-10H,3-5,7-8H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: SQCJFKWTRNJWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(9H-purin-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(9H-purin-6-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-[(9H-purin-6-ylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.866759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.036106
• LogD (pH = 7.4): -0.91027
• Log P: -0.90497
• 摩尔折射率: 109.1444 cm^3
• 极化性: 36.131622 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 3