N-phenyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridin-2-amine

• ChemBase编号: 577589
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c2n(c3cnc(Nc4ccccc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H21N7/c1-2-5-16(6-3-1)25-20-8-7-17(15-24-20)27-12-10-23-21(27)19-13-18-14-22-9-4-11-28(18)26-19/h1-3,5-8,10,12-13,15,22H,4,9,11,14H2,(H,24,25)
• InChIKey: KRQOXNCRSLXPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridin-2-amine
• IUPAC传统名: N-phenyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridin-2-amine
• 别名: N-phenyl-5-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.175558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41464978
• LogD (pH = 7.4): 1.3084855
• Log P: 2.7583866
• 摩尔折射率: 140.3041 cm^3
• 极化性: 42.43405 Å^3
• 极化表面积: 72.59 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: 2
• Log P: 2.03
• LOG S: -2.63
• 极化表面积: 72.59 Å^2
• 可自由旋转的化学键: 4