6-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 692016
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(cc(o1)CN(c1cc(ncn1)OC)C)c1ccncc1
• Canonical SMILES: COc1ncnc(c1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C15H15N5O2/c1-20(14-8-15(21-2)18-10-17-14)9-12-7-13(19-22-12)11-3-5-16-6-4-11/h3-8,10H,9H2,1-2H3
• InChIKey: XCRFFVNZDWAUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9428573
• LogD (pH = 7.4): 2.0124903
• Log P: 2.013446
• 摩尔折射率: 82.7805 cm^3
• 极化性: 31.509237 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.13
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5