N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 493357
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(=O)nccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N6O3/c26-17(13-24-7-2-6-20-19(24)28)21-11-15-10-16-12-23(8-3-9-25(16)22-15)18(27)14-4-1-5-14/h2,6-7,10,14H,1,3-5,8-9,11-13H2,(H,21,26)
• InChIKey: NQFDTNDCYHLANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.368002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0931454
• LogD (pH = 7.4): -1.0931175
• Log P: -1.0931166
• 摩尔折射率: 113.3608 cm^3
• 极化性: 38.59791 Å^3
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.95
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5