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

• ChemBase编号: 545501
• 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)NCCCC(=O)NC)c2)N)CC
• Canonical SMILES: CNC(=O)CCCNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C14H20N6O2/c1-3-20-12-10(19-14(20)15)7-9(8-18-12)13(22)17-6-4-5-11(21)16-2/h7-8H,3-6H2,1-2H3,(H2,15,19)(H,16,21)(H,17,22)
• InChIKey: FLAJKBLQEQNFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)-N-methylbutanamide
• IUPAC传统名: 4-({2-amino-3-ethylimidazo[4,5-b]pyridin-6-yl}formamido)-N-methylbutanamide
• 别名: 2-amino-3-ethyl-N-[4-(methylamino)-4-oxobutyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.341816
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.69585353
• LogD (pH = 7.4): -0.66066045
• Log P: -0.66019124
• 摩尔折射率: 82.8162 cm^3
• 极化性: 31.119678 Å^3
• 极化表面积: 114.93 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: 4
• 质子供体: 3
• Log P: -1.54
• LOG S: -2.35
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 6