N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 822635
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c(c(cnc1NCc1cc2c(OCCC2)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H21FN4O2/c19-15-12-21-18(22-17(15)23-5-8-24-9-6-23)20-11-13-3-4-16-14(10-13)2-1-7-25-16/h3-4,10,12H,1-2,5-9,11H2,(H,20,21,22)
• InChIKey: LOVRQISPAJCKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.079846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7282844
• LogD (pH = 7.4): 2.8769617
• Log P: 2.8792615
• 摩尔折射率: 95.8815 cm^3
• 极化性: 34.681812 Å^3
• 极化表面积: 59.51 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: -4.41
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4