6-[({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 699820
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(nc(c1)CNc1ncc(C#N)cc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: N#Cc1ccc(nc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H22N6O/c20-10-14-5-6-18(21-11-14)22-12-16-9-17-13-24(7-2-8-25(17)23-16)19(26)15-3-1-4-15/h5-6,9,11,15H,1-4,7-8,12-13H2,(H,21,22)
• InChIKey: VWHDKTMPQUVALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 6-[({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 6-({[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.19147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1131486
• LogD (pH = 7.4): 1.113794
• Log P: 1.1138022
• 摩尔折射率: 110.7118 cm^3
• 极化性: 36.976833 Å^3
• 极化表面积: 86.84 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.08
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4