1-(1,4-diazepan-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 388889
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCCNCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCNCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C19H29N5O2/c1-15(14-26-2)24-17(22-16-6-4-10-21-19(16)24)7-3-8-18(25)23-12-5-9-20-11-13-23/h4,6,10,15,20H,3,5,7-9,11-14H2,1-2H3
• InChIKey: ZLQNUSNHLBIRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-diazepan-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(1,4-diazepan-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3198993
• LogD (pH = 7.4): -0.68698937
• Log P: 0.55950624
• 摩尔折射率: 100.2946 cm^3
• 极化性: 39.64866 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7