2-(dimethyl-1,2-oxazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 855870
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(onc1C)C)CC(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-19(16(2)28-25-15)13-20(27)24-14-17-7-6-11-23-21(17)26(3)12-9-18-8-4-5-10-22-18/h4-8,10-11H,9,12-14H2,1-3H3,(H,24,27)
• InChIKey: BQMKKUPUOAUPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.783301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7928445
• LogD (pH = 7.4): 1.7273799
• Log P: 1.7577919
• 摩尔折射率: 109.0984 cm^3
• 极化性: 40.549023 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.47
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8