N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 412698
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCCNC2)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H24N6O2/c27-19(7-6-14-12-15-13-21-9-3-11-26(15)25-14)22-10-8-18-23-17-5-2-1-4-16(17)20(28)24-18/h1-2,4-5,12,21H,3,6-11,13H2,(H,22,27)(H,23,24,28)
• InChIKey: GKNKKWIGVZPXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.920526
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0453951
• LogD (pH = 7.4): -1.4207907
• Log P: -0.35272735
• 摩尔折射率: 118.7172 cm^3
• 极化性: 39.89763 Å^3
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.73
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6