N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 436834
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(ncc(c1)CNc1nc(nc2c1cccn2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C19H18N6O/c1-13-23-18-17(7-4-8-20-18)19(24-13)21-10-14-11-22-25(12-14)15-5-3-6-16(9-15)26-2/h3-9,11-12H,10H2,1-2H3,(H,20,21,23,24)
• InChIKey: QLZCYRPRGPDTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.33286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8034005
• LogD (pH = 7.4): 2.8034976
• Log P: 2.8034987
• 摩尔折射率: 102.7856 cm^3
• 极化性: 38.416355 Å^3
• 极化表面积: 77.75 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: 1.27
• LOG S: -3.94
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5