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

• ChemBase编号: 413560
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c1)CNc1c(C#N)ccc(n1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: N#Cc1ccc(nc1NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H24N6O/c1-14-6-7-16(11-21)19(23-14)22-12-17-10-18-13-25(8-3-9-26(18)24-17)20(27)15-4-2-5-15/h6-7,10,15H,2-5,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: GDFVJMKXSGDITC-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]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-6-methylpyridine-3-carbonitrile
• 别名: 2-({[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.162813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2386228
• LogD (pH = 7.4): 1.2450893
• Log P: 1.2451724
• 摩尔折射率: 115.3033 cm^3
• 极化性: 38.74104 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: 1.55
• LOG S: -3.45
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4