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

• ChemBase编号: 756615
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCN(CCC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCN(CC2)C)nc2c1nccc2)C
• InChI: InChI=1S/C20H31N5O2/c1-16(15-27-3)25-18(22-17-7-5-10-21-20(17)25)8-4-9-19(26)24-12-6-11-23(2)13-14-24/h5,7,10,16H,4,6,8-9,11-15H2,1-3H3
• InChIKey: MOOUNTAREZNCDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5778843
• LogD (pH = 7.4): 0.19166426
• Log P: 0.9425542
• 摩尔折射率: 105.5893 cm^3
• 极化性: 41.489494 Å^3
• 极化表面积: 63.49 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: 1.29
• LOG S: -2.94
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7