1-(2-{[(9H-purin-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 561611
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N8O/c1-10(24)22-3-2-4-23-12(7-22)5-11(21-23)6-16-14-13-15(18-8-17-13)20-9-19-14/h5,8-9H,2-4,6-7H2,1H3,(H2,16,17,18,19,20)
• InChIKey: PKMOVXXZXZUGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(9H-purin-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(9H-purin-6-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-9H-purin-6-amine

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): -1.1499126
• LogD (pH = 7.4): -1.0240766
• Log P: -1.0187765
• 摩尔折射率: 100.6743 cm^3
• 极化性: 33.14636 Å^3
• 极化表面积: 104.62 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: -0.53
• LOG S: -2.44
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3