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

• ChemBase编号: 639230
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)c(OC)ccc2)F)N1CCOCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C19H23FN4O3/c1-25-16-4-2-3-14-9-13(12-27-17(14)16)10-21-19-22-11-15(20)18(23-19)24-5-7-26-8-6-24/h2-4,11,13H,5-10,12H2,1H3,(H,21,22,23)
• InChIKey: MCOPDSQDEOYNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.130829
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2951171
• LogD (pH = 7.4): 2.456256
• Log P: 2.458791
• 摩尔折射率: 101.8303 cm^3
• 极化性: 37.233353 Å^3
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 5