5-(propan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 775943
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1ncncc1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC(c1ccncn1)C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)22-7-4-8-23-14(10-22)9-16(21-23)17(24)20-13(3)15-5-6-18-11-19-15/h5-6,9,11-13H,4,7-8,10H2,1-3H3,(H,20,24)
• InChIKey: QXHQWRWTYDRZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[1-(pyrimidin-4-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-(1-pyrimidin-4-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.979277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1959579
• LogD (pH = 7.4): 0.4577522
• Log P: 0.8356871
• 摩尔折射率: 104.2971 cm^3
• 极化性: 35.079178 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4