5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 853812
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(nc(ncc1F)CC1Cc2c(OC1)c(OC)ccc2)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H20FN3O2/c1-21(2)17-13(18)9-19-15(20-17)8-11-7-12-5-4-6-14(22-3)16(12)23-10-11/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: SKHMEHIFLZODDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyrimidin-4-amine
• 别名: 5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2457125
• LogD (pH = 7.4): 3.2772245
• Log P: 3.277642
• 摩尔折射率: 87.2945 cm^3
• 极化性: 32.32479 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 3.62
• LOG S: -4.61
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4