2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N,5-trimethylpyrimidin-4-amine

• ChemBase编号: 528516
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(ncc1C)CC1Cc2c(OC1)c(OC)ccc2)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-10-19-16(20-18(12)21(2)3)9-13-8-14-6-5-7-15(22-4)17(14)23-11-13/h5-7,10,13H,8-9,11H2,1-4H3
• InChIKey: LCSYYYFYHOTCRF-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,N,5-trimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N,5-trimethylpyrimidin-4-amine
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N,5-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1071053
• LogD (pH = 7.4): 3.6174755
• Log P: 3.6304781
• 摩尔折射率: 92.1193 cm^3
• 极化性: 34.394814 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: 3.49
• LOG S: -4.47
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4