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

• ChemBase编号: 497632
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ccnc(n1)N
• InChI: InChI=1S/C14H19N7O/c1-10(22)20-5-2-6-21-12(9-20)7-11(19-21)8-17-13-3-4-16-14(15)18-13/h3-4,7H,2,5-6,8-9H2,1H3,(H3,15,16,17,18)
• InChIKey: GQOQLDFGYPIHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-aminopyrimidin-4-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-{[(2-aminopyrimidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N~4~-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.820515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1576834
• LogD (pH = 7.4): -1.099509
• Log P: -0.8226367
• 摩尔折射率: 96.4576 cm^3
• 极化性: 30.625933 Å^3
• 极化表面积: 101.96 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.38
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3