5-fluoro-N-methyl-4-(morpholin-4-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 772522
• 分子式: C15H22FN7O
• 平均质量: 335.3798832
• 单一同位素质量: 335.18698658
• SMILES: n1c(c(cnc1N(Cc1n(cnn1)C(C)C)C)F)N1CCOCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCOCC1)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H22FN7O/c1-11(2)23-10-18-20-13(23)9-21(3)15-17-8-12(16)14(19-15)22-4-6-24-7-5-22/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: BOXWSZSEXBGREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-4-(morpholin-4-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(4-morpholinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0739368
• LogD (pH = 7.4): 1.1775368
• Log P: 1.1790452
• 摩尔折射率: 92.3046 cm^3
• 极化性: 32.577156 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 2.0
• LOG S: -3.35
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5