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

• ChemBase编号: 651682
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12n(nc(c1)CN1CC(=O)NCC1)CCCN(c1nc(nc(c1)C)N)C2
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CCC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H24N8O/c1-12-7-15(21-17(18)20-12)24-4-2-5-25-14(10-24)8-13(22-25)9-23-6-3-19-16(26)11-23/h7-8H,2-6,9-11H2,1H3,(H,19,26)(H2,18,20,21)
• InChIKey: LXUVTYQBINHQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• 别名: 4-{[5-(2-amino-6-methyl-4-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.751267
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4361925
• LogD (pH = 7.4): -1.2290559
• Log P: -0.55970335
• 摩尔折射率: 111.8472 cm^3
• 极化性: 36.78459 Å^3
• 极化表面积: 105.2 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: -1.9
• LOG S: -1.49
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 3