2-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)-N-(propan-2-yl)acetamide

• ChemBase编号: 448011
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nc2c1ncc(C(=O)NCC(=O)NC(C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC(=O)NC(C)C
• InChI: InChI=1S/C14H20N6O2/c1-4-20-12-10(19-14(20)15)5-9(6-16-12)13(22)17-7-11(21)18-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,15,19)(H,17,22)(H,18,21)
• InChIKey: NXIBLFPVCXPJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-({2-amino-3-ethylimidazo[4,5-b]pyridin-6-yl}formamido)-N-isopropylacetamide
• 别名: 2-amino-3-ethyl-N-[2-(isopropylamino)-2-oxoethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide (non-preferred name)

理论计算性质

JChem

• 极化性: 31.119633 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.189624
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4481324
• LogD (pH = 7.4): -0.4129513
• Log P: -0.4124822
• 摩尔折射率: 82.5292 cm^3

Provided by Chembridge

• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.29