4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methyl-N-(piperidin-4-yl)butanamide

• ChemBase编号: 687896
• 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)N(C1CCNCC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N(C2CCNCC2)C)nc2c1nccc2)C
• InChI: InChI=1S/C20H31N5O2/c1-15(14-27-3)25-18(23-17-6-5-11-22-20(17)25)7-4-8-19(26)24(2)16-9-12-21-13-10-16/h5-6,11,15-16,21H,4,7-10,12-14H2,1-3H3
• InChIKey: DARYTUIRVJTWFL-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]-N-methyl-N-(piperidin-4-yl)butanamide
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-N-methyl-N-(piperidin-4-yl)butanamide
• 别名: 4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methyl-N-piperidin-4-ylbutanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.541146
• LogD (pH = 7.4): -1.856051
• Log P: 0.6792331
• 摩尔折射率: 104.8302 cm^3
• 极化性: 41.489494 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8