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

• ChemBase编号: 560747
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(nc(cc1NC)C)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNc1nc(CC2COc3c(C2)cccc3OC)nc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-7-15(18-2)20-16(19-11)9-12-8-13-5-4-6-14(21-3)17(13)22-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,19,20)
• InChIKey: DTDNVXPUJORDGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3334309
• LogD (pH = 7.4): 2.5731485
• Log P: 2.6856077
• 摩尔折射率: 87.4348 cm^3
• 极化性: 32.553246 Å^3
• 极化表面积: 56.27 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: 3.45
• LOG S: -4.33
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4