4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-N-(2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 837032
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nonc1C)CN(c1cc(C(=O)NCCc2ccccc2)ncc1)C
• Canonical SMILES: CN(c1ccnc(c1)C(=O)NCCc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C19H21N5O2/c1-14-18(23-26-22-14)13-24(2)16-9-11-20-17(12-16)19(25)21-10-8-15-6-4-3-5-7-15/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,21,25)
• InChIKey: ZBMPPBAXGLHRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-N-(2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-N-(2-phenylethyl)pyridine-2-carboxamide
• 别名: 4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-N-(2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.579674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8012925
• LogD (pH = 7.4): 1.8622375
• Log P: 1.8630787
• 摩尔折射率: 100.3529 cm^3
• 极化性: 36.845795 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7