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

• ChemBase编号: 722911
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNc1c(C(=O)N)cccn1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncccc1C(=O)N)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)11-23-7-4-8-24-15(12-23)9-14(22-24)10-21-18-16(17(19)25)5-3-6-20-18/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3,(H2,19,25)(H,20,21)
• InChIKey: VGKISQVSIMXTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(2-methylpropyl)-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-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)pyridine-3-carboxamide
• 别名: 2-{[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.776155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5037279
• LogD (pH = 7.4): 0.43690726
• Log P: 1.5513903
• 摩尔折射率: 111.5414 cm^3
• 极化性: 37.096497 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6