2-amino-3-ethyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 613646
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(nc2c1ncc(C(=O)N(CC1(CO)CCOCC1)C)c2)N)CC
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cnc2c(c1)nc(n2CC)N)C
• InChI: InChI=1S/C17H25N5O3/c1-3-22-14-13(20-16(22)18)8-12(9-19-14)15(24)21(2)10-17(11-23)4-6-25-7-5-17/h8-9,23H,3-7,10-11H2,1-2H3,(H2,18,20)
• InChIKey: DTFKSYDFPAGORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37350094
• LogD (pH = 7.4): -0.33835784
• Log P: -0.33788934
• 摩尔折射率: 94.9213 cm^3
• 极化性: 36.0154 Å^3
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.72
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 5