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

• ChemBase编号: 536943
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CNc1c(C(=O)N)cccn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncccc1C(=O)N)C1CCC1
• InChI: InChI=1S/C19H24N6O2/c20-17(26)16-6-2-7-21-18(16)22-11-14-10-15-12-24(8-3-9-25(15)23-14)19(27)13-4-1-5-13/h2,6-7,10,13H,1,3-5,8-9,11-12H2,(H2,20,26)(H,21,22)
• InChIKey: DYUIWWOHRWDFQR-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-carboxamide
• IUPAC传统名: 2-[({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carboxamide
• 别名: 2-({[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.72

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.776154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5680128
• LogD (pH = 7.4): 0.7552947
• Log P: 0.7583463
• 摩尔折射率: 114.0686 cm^3
• 极化性: 38.00553 Å^3
• 极化表面积: 106.14 Å^2