5-fluoro-N4,N4-dimethyl-N2-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 468607
• 分子式: C11H13FN4S
• 平均质量: 252.3111232
• 单一同位素质量: 252.08449566
• SMILES: n1c(c(cnc1NCc1sccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cccs2)ncc1F)C
• InChI: InChI=1S/C11H13FN4S/c1-16(2)10-9(12)7-14-11(15-10)13-6-8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,13,14,15)
• InChIKey: JDHNUQAFNXJMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(2-thienylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.680794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.50695
• LogD (pH = 7.4): 2.681069
• Log P: 2.6838574
• 摩尔折射率: 69.3231 cm^3
• 极化性: 24.317522 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.78
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4