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

• ChemBase编号: 610489
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N6O2/c27-19(22-12-15-11-16-13-21-8-4-10-26(16)24-15)7-3-9-25-14-23-18-6-2-1-5-17(18)20(25)28/h1-2,5-6,11,14,21H,3-4,7-10,12-13H2,(H,22,27)
• InChIKey: XCRCJPPCRKEUGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.96609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9182293
• LogD (pH = 7.4): -1.2877027
• Log P: -0.030601624
• 摩尔折射率: 119.0697 cm^3
• 极化性: 39.89622 Å^3
• 极化表面积: 91.62 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: 2
• Log P: -0.78
• LOG S: -2.62
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6