N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 421851
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H24N6O2/c1-13(2)25-8-5-9-26-14(12-25)10-17(24-26)20(28)21-11-18-22-16-7-4-3-6-15(16)19(27)23-18/h3-4,6-7,10,13H,5,8-9,11-12H2,1-2H3,(H,21,28)(H,22,23,27)
• InChIKey: VSVSMGAHWZPFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.656422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1726323
• LogD (pH = 7.4): 0.47933835
• Log P: 0.85925776
• 摩尔折射率: 119.8793 cm^3
• 极化性: 39.69612 Å^3
• 极化表面积: 91.62 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: 2
• Log P: 0.32
• LOG S: -3.56
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4