2-amino-3-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 639019
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: n1(c(nc2c1ncc(C(=O)NC1CCN(S(=O)(=O)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-3-21-13-12(19-15(21)16)8-10(9-17-13)14(22)18-11-4-6-20(7-5-11)25(2,23)24/h8-9,11H,3-7H2,1-2H3,(H2,16,19)(H,18,22)
• InChIKey: IKDMDNMXGHGQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(1-methanesulfonylpiperidin-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[1-(methylsulfonyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.46934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3674991
• LogD (pH = 7.4): -1.3323117
• Log P: -1.3318427
• 摩尔折射率: 93.8816 cm^3
• 极化性: 36.38041 Å^3
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -3.32
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 3