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

• ChemBase编号: 834392
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c26-18(21-11-14-10-15-12-20-7-9-25(15)23-14)6-3-8-24-13-22-17-5-2-1-4-16(17)19(24)27/h1-2,4-5,10,13,20H,3,6-9,11-12H2,(H,21,26)
• InChIKey: KSQOHPOVKAXMQF-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-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC传统名: 4-(4-oxoquinazolin-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• 别名: 4-(4-oxoquinazolin-3(4H)-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.906094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.187558
• LogD (pH = 7.4): -0.5171975
• Log P: -0.09056137
• 摩尔折射率: 114.2043 cm^3
• 极化性: 38.05997 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: -1.17
• LOG S: -2.18
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6