{7-fluoro-5-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 397930
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1(ncc(c1)C)c1cc(c2cc3c(OC(C3)CN)c(c2)F)ncn1
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C17H16FN5O/c1-10-7-22-23(8-10)16-5-15(20-9-21-16)11-2-12-3-13(6-19)24-17(12)14(18)4-11/h2,4-5,7-9,13H,3,6,19H2,1H3
• InChIKey: XUFDMXROCUXKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-fluoro-5-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-fluoro-5-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-fluoro-5-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4105793
• LogD (pH = 7.4): 0.6839846
• Log P: 2.564211
• 摩尔折射率: 88.8121 cm^3
• 极化性: 34.232323 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.98
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3