N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 457176
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(nc2c1nccc2)CNC(=O)C1OCCNC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)C2CNCCO2)nc2c1nccc2)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)5-8-22-15(21-13-4-3-6-19-16(13)22)11-20-17(23)14-10-18-7-9-24-14/h3-4,6,12,14,18H,5,7-11H2,1-2H3,(H,20,23)
• InChIKey: PYTJOAGWAMRERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}morpholine-2-carboxamide
• 别名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.993417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4301947
• LogD (pH = 7.4): 0.266387
• Log P: 0.7635757
• 摩尔折射率: 90.2814 cm^3
• 极化性: 35.967884 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6