5-fluoro-N4,N4-dimethyl-N2-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 769848
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: n1c(c(cnc1NCc1cc(CN2CCCC2)ccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cccc(c2)CN2CCCC2)ncc1F)C
• InChI: InChI=1S/C18H24FN5/c1-23(2)17-16(19)12-21-18(22-17)20-11-14-6-5-7-15(10-14)13-24-8-3-4-9-24/h5-7,10,12H,3-4,8-9,11,13H2,1-2H3,(H,20,21,22)
• InChIKey: NWZRXWVCDZZAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[3-(pyrrolidin-1-ylmethyl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.090519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37672618
• LogD (pH = 7.4): 1.2462057
• Log P: 3.1181703
• 摩尔折射率: 98.5169 cm^3
• 极化性: 35.587494 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.02
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6