N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 689628
• 分子式: C14H19FN6O
• 平均质量: 306.3386632
• 单一同位素质量: 306.16043748
• SMILES: n1c(c(cnc1NCc1c([nH]nc1C)C)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H19FN6O/c1-9-11(10(2)20-19-9)7-16-14-17-8-12(15)13(18-14)21-3-5-22-6-4-21/h8H,3-7H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: MCSKLDQHYWLODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.684651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0341321
• LogD (pH = 7.4): 1.1852618
• Log P: 1.1875911
• 摩尔折射率: 84.9363 cm^3
• 极化性: 29.67453 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4