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

• ChemBase编号: 592142
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cc(ncn1)CC1Cc2c(OC1)c(OC)ccc2)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncnc(c1)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-20(2)16-9-14(18-11-19-16)8-12-7-13-5-4-6-15(21-3)17(13)22-10-12/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: ACJQOUBYMZMURA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.307502
• LogD (pH = 7.4): 2.729246
• Log P: 2.738613
• 摩尔折射率: 87.0452 cm^3
• 极化性: 32.62878 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 2.96
• LOG S: -3.91
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4