4-(2,6-dimethylpyridin-3-yl)-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine

• ChemBase编号: 647127
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2nc(ncc2)CC2Cc3c(OC2)cc(cc3)OC)c(nc(cc1)C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H23N3O2/c1-14-4-7-19(15(2)24-14)20-8-9-23-22(25-20)11-16-10-17-5-6-18(26-3)12-21(17)27-13-16/h4-9,12,16H,10-11,13H2,1-3H3
• InChIKey: GAXSUBBBZAXQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0226467
• LogD (pH = 7.4): 3.5021248
• Log P: 3.513648
• 摩尔折射率: 104.1263 cm^3
• 极化性: 41.40853 Å^3
• 极化表面积: 57.13 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: 0
• Log P: 3.63
• LOG S: -4.94
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 4