N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 703169
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H21N7O2/c1-12-16(24-7-3-5-19-18(24)21-12)17(27)20-10-14-9-15-11-23(13(2)26)6-4-8-25(15)22-14/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,20,27)
• InChIKey: GSMORSDJUJYMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.603202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8565917
• LogD (pH = 7.4): -1.8564867
• Log P: -1.8564854
• 摩尔折射率: 111.8153 cm^3
• 极化性: 36.847027 Å^3
• 极化表面积: 97.42 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: 1
• Log P: -0.55
• LOG S: -2.72
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3