5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 826890
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: n1c(c(cnc1CC1Cc2c(OC1)cc(cc2)OC)F)NC
• Canonical SMILES: CNc1nc(ncc1F)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C16H18FN3O2/c1-18-16-13(17)8-19-15(20-16)6-10-5-11-3-4-12(21-2)7-14(11)22-9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,19,20)
• InChIKey: SFXYGOLMSFLGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.625319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5935013
• LogD (pH = 7.4): 2.6313455
• Log P: 2.6318505
• 摩尔折射率: 83.0597 cm^3
• 极化性: 30.490835 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.11
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4