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

• ChemBase编号: 532703
• 分子式: C15H22FN7
• 平均质量: 319.3804832
• 单一同位素质量: 319.19207196
• SMILES: n1c(c(cnc1N(Cc1n(cnn1)C(C)C)C)F)N1CCCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCCC1)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H22FN7/c1-11(2)23-10-18-20-13(23)9-21(3)15-17-8-12(16)14(19-15)22-6-4-5-7-22/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: SZYAUIPWGNNRQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6894852
• LogD (pH = 7.4): 1.8016907
• Log P: 1.803343
• 摩尔折射率: 90.7711 cm^3
• 极化性: 31.838102 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5