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

• ChemBase编号: 499809
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(c2nc(ncc2C)NCc2cc(no2)c2cnccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2onc(c2)c2cccnc2)ncc1C
• InChI: InChI=1S/C18H17N7O/c1-12-7-20-18(23-17(12)14-9-22-25(2)11-14)21-10-15-6-16(24-26-15)13-4-3-5-19-8-13/h3-9,11H,10H2,1-2H3,(H,20,21,23)
• InChIKey: CQSPGXICYGITLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.128684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9826875
• LogD (pH = 7.4): 1.999856
• Log P: 2.0000796
• 摩尔折射率: 110.1103 cm^3
• 极化性: 38.444195 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5