3-ethyl-6-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 823537
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3n(nc(c3)C)CCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C17H21N7O/c1-3-23-15-14(20-17(23)18)8-12(9-19-15)16(25)22-5-4-6-24-13(10-22)7-11(2)21-24/h7-9H,3-6,10H2,1-2H3,(H2,18,20)
• InChIKey: GCWXNGJHKDEIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19885246
• LogD (pH = 7.4): 0.23475522
• Log P: 0.23523338
• 摩尔折射率: 106.3364 cm^3
• 极化性: 35.478443 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.42
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 2