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

• ChemBase编号: 773610
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cccnc1N(CCc1ccccn1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-4-18-25-15(2)19(28-18)21(27)24-14-16-8-7-12-23-20(16)26(3)13-10-17-9-5-6-11-22-17/h5-9,11-12H,4,10,13-14H2,1-3H3,(H,24,27)
• InChIKey: SMCQUEKKBWNLSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9341662
• LogD (pH = 7.4): 1.8686059
• Log P: 1.8990128
• 摩尔折射率: 108.1098 cm^3
• 极化性: 40.346996 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: 1.32
• LOG S: -1.79
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8