5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 699453
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(ncoc1C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncoc1C)CCc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-17(23-13-26-14)19(25)22-12-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: KWQVWMOAALVOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.180389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6446055
• LogD (pH = 7.4): 1.5790457
• Log P: 1.6094526
• 摩尔折射率: 99.3509 cm^3
• 极化性: 36.74837 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: 1.35
• LOG S: -3.85
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7