N-ethyl-N-{1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 765324
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccnc(c1)NC)C(=O)C
• InChI: InChI=1S/C15H22N4O2/c1-4-19(11(2)20)13-6-8-18(10-13)15(21)12-5-7-17-14(9-12)16-3/h5,7,9,13H,4,6,8,10H2,1-3H3,(H,16,17)
• InChIKey: NLGOHZBQMPPAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-ethyl-N-{1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-ethyl-N-{1-[2-(methylamino)isonicotinoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41737065
• LogD (pH = 7.4): -0.3298966
• Log P: -0.32864985
• 摩尔折射率: 82.8857 cm^3
• 极化性: 30.479399 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.73
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4