N2,N4-dimethyl-N2-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 555488
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(N(Cc2cc(no2)c2ccncc2)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C15H16N6O/c1-16-14-5-8-18-15(19-14)21(2)10-12-9-13(20-22-12)11-3-6-17-7-4-11/h3-9H,10H2,1-2H3,(H,16,18,19)
• InChIKey: DKJONGWITISWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.509371
• LogD (pH = 7.4): 1.5789284
• Log P: 1.7282239
• 摩尔折射率: 86.1436 cm^3
• 极化性: 31.966627 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.01
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5