4-{[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]amino}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 570195
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(onc(c1)CC)C(Nc1cc(C(=O)NCc2ccncc2)ncc1)C
• Canonical SMILES: CCc1noc(c1)C(Nc1ccnc(c1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-15-11-18(26-24-15)13(2)23-16-6-9-21-17(10-16)19(25)22-12-14-4-7-20-8-5-14/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: ZEVRAXRXPSVSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]amino}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]amino}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[1-(3-ethyl-5-isoxazolyl)ethyl]amino}-N-(4-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.528377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2742735
• LogD (pH = 7.4): 1.4502525
• Log P: 1.4528196
• 摩尔折射率: 99.723 cm^3
• 极化性: 36.81262 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.02
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7