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

• ChemBase编号: 649310
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(nc(c1)CNc1c(C#N)cccn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: N#Cc1cccnc1NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H22N6O/c20-11-15-6-2-7-21-18(15)22-12-16-10-17-13-24(8-3-9-25(17)23-16)19(26)14-4-1-5-14/h2,6-7,10,14H,1,3-5,8-9,12-13H2,(H,21,22)
• InChIKey: DEEVZCFAQYFHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({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: 2-[({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 2-({[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: 16.011816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1125352
• LogD (pH = 7.4): 1.1137862
• Log P: 1.1138022
• 摩尔折射率: 110.7118 cm^3
• 极化性: 36.97873 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: 1.08
• LOG S: -2.94
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4