4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 453091
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(cc(nc1N)CC1Cc2c(OC1)c(OC)ccc2)N1CCOCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-4-2-3-14-9-13(12-26-18(14)16)10-15-11-17(22-19(20)21-15)23-5-7-25-8-6-23/h2-4,11,13H,5-10,12H2,1H3,(H2,20,21,22)
• InChIKey: IHMRJIIUDYAJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.97376
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6119608
• LogD (pH = 7.4): 1.8912153
• Log P: 2.3699725
• 摩尔折射率: 100.7661 cm^3
• 极化性: 37.43603 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: 2.11
• LOG S: -3.6
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 4