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

• ChemBase编号: 488331
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(cc(n1)OC)OC)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: COc1cc(OC)nc(n1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C16H17N5O3/c1-21(16-18-14(22-2)9-15(19-16)23-3)10-12-8-13(20-24-12)11-4-6-17-7-5-11/h4-9H,10H2,1-3H3
• InChIKey: QPFCQBOLKYPESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5051415
• LogD (pH = 7.4): 2.5341809
• Log P: 2.5345607
• 摩尔折射率: 89.1897 cm^3
• 极化性: 34.046192 Å^3
• 极化表面积: 86.4 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: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 6