1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 387693
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2n(cnc2)CCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCn3c(C2)cnc3)nc2c1nccc2)C
• InChI: InChI=1S/C21H28N6O2/c1-16(14-29-2)27-19(24-18-6-4-9-23-21(18)27)7-3-8-20(28)25-10-5-11-26-15-22-12-17(26)13-25/h4,6,9,12,15-16H,3,5,7-8,10-11,13-14H2,1-2H3
• InChIKey: ZWWLNDQAHKTHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 8-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1982579
• LogD (pH = 7.4): 0.6411123
• Log P: 0.67358994
• 摩尔折射率: 109.9118 cm^3
• 极化性: 42.6916 Å^3
• 极化表面积: 78.07 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: 0
• Log P: 0.56
• LOG S: -3.64
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7