2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1-methyl-1H-indole

• ChemBase编号: 718801
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(n(c2c(c1)cccc2)C)c1nc(c(cn1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H17FN4O/c1-21-14-5-3-2-4-12(14)10-15(21)16-19-11-13(18)17(20-16)22-6-8-23-9-7-22/h2-5,10-11H,6-9H2,1H3
• InChIKey: WAHIRILSSWSJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1-methyl-1H-indole
• IUPAC传统名: 2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1-methylindole
• 别名: 2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3085618
• LogD (pH = 7.4): 3.3115952
• Log P: 3.311634
• 摩尔折射率: 98.0271 cm^3
• 极化性: 33.891266 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.99
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2