6-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 691744
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCc2c(=O)[nH][nH]c2CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(CC2)[nH][nH]c3=O)nc2c1nccc2)C
• InChI: InChI=1S/C21H28N6O3/c1-14(13-30-2)27-18(23-17-5-4-10-22-20(17)27)6-3-7-19(28)26-11-8-15-16(9-12-26)24-25-21(15)29/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H2,24,25,29)
• InChIKey: PIURPGLNJHHCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.327488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11585151
• LogD (pH = 7.4): -0.11568559
• Log P: -0.11563744
• 摩尔折射率: 122.9078 cm^3
• 极化性: 43.207687 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.52
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 7