2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 464972
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC(=O)NC(C)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-25-16-14(22-18(25)19)9-13(10-20-16)17(27)24-7-5-23(6-8-24)11-15(26)21-12(2)3/h9-10,12H,4-8,11H2,1-3H3,(H2,19,22)(H,21,26)
• InChIKey: AVFIJUBYTQXEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-{4-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.201718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6365608
• LogD (pH = 7.4): -0.3466967
• Log P: -0.34168655
• 摩尔折射率: 103.476 cm^3
• 极化性: 39.268017 Å^3
• 极化表面积: 109.38 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: -0.43
• LOG S: -2.37
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5