N-cyclohexyl-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide

• ChemBase编号: 654480
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N(C1CCCCC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N(C2CCCCC2)C)nc2c1nccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-16(15-27-3)25-19(23-18-11-8-14-22-21(18)25)12-7-13-20(26)24(2)17-9-5-4-6-10-17/h8,11,14,16-17H,4-7,9-10,12-13,15H2,1-3H3
• InChIKey: VOMKMWGHCMRRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide
• IUPAC传统名: N-cyclohexyl-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide
• 别名: N-cyclohexyl-4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.834532
• LogD (pH = 7.4): 2.8347428
• Log P: 2.8347454
• 摩尔折射率: 105.688 cm^3
• 极化性: 41.803703 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8