N-ethyl-N-methyl-6-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxamide

• ChemBase编号: 352885
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(cc(o1)CN(c1ncc(C(=O)N(CC)C)cc1)C)c1ccncc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C19H21N5O2/c1-4-23(2)19(25)15-5-6-18(21-12-15)24(3)13-16-11-17(22-26-16)14-7-9-20-10-8-14/h5-12H,4,13H2,1-3H3
• InChIKey: DTAFSSNOSPMTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8508862
• LogD (pH = 7.4): 1.9361006
• Log P: 1.937298
• 摩尔折射率: 100.803 cm^3
• 极化性: 38.237797 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.41
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6