4-[2-fluoro-6-(propan-2-yloxy)phenyl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 500737
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1c(cc(c2c(OC(C)C)cccc2F)nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1c(F)cccc1OC(C)C)N1CCOCC1
• InChI: InChI=1S/C17H21FN4O2/c1-11(2)24-14-5-3-4-12(18)16(14)13-10-15(21-17(19)20-13)22-6-8-23-9-7-22/h3-5,10-11H,6-9H2,1-2H3,(H2,19,20,21)
• InChIKey: PCRJLXLQCBMWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-fluoro-6-(propan-2-yloxy)phenyl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2-fluoro-6-isopropoxyphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(2-fluoro-6-isopropoxyphenyl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.577013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0018854
• LogD (pH = 7.4): 3.1723998
• Log P: 3.1750858
• 摩尔折射率: 91.7965 cm^3
• 极化性: 34.96312 Å^3
• 极化表面积: 73.5 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: 2.86
• LOG S: -4.07
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4