6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 667933
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(cc(n1)CC1Cc2c(OC1)cc(cc2)OC)N)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-3-2-14-8-13(12-26-17(14)11-16)9-15-10-18(20)22-19(21-15)23-4-6-25-7-5-23/h2-3,10-11,13H,4-9,12H2,1H3,(H2,20,21,22)
• InChIKey: FKQSFAWLDSFGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6727702
• LogD (pH = 7.4): 1.9896257
• Log P: 2.3699725
• 摩尔折射率: 100.7661 cm^3
• 极化性: 37.434093 Å^3
• 极化表面积: 82.73 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 4