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

• ChemBase编号: 715995
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cc(ncn1)CC1Cc2c(OC1)c(OC)ccc2)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)CC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H23N3O2/c1-4-21(2)17-10-15(19-12-20-17)9-13-8-14-6-5-7-16(22-3)18(14)23-11-13/h5-7,10,12-13H,4,8-9,11H2,1-3H3
• InChIKey: XEDVUNOVPYUWJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6792116
• LogD (pH = 7.4): 3.08656
• Log P: 3.0954208
• 摩尔折射率: 91.7938 cm^3
• 极化性: 34.469376 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.47
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5