1-{2-[(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)amino]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 543252
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(C(Nc3nc(c(cn3)C(=O)C)C)CC(O1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2Nc1ncc(c(n1)C)C(=O)C)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-15(12(2)23)10-20-18(21-11)22-16-9-19(3,4)25-17-8-13(24-5)6-7-14(16)17/h6-8,10,16H,9H2,1-5H3,(H,20,21,22)
• InChIKey: LTOMWNXOVRXOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)amino]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)amino]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 13.526267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9430615
• LogD (pH = 7.4): 1.9447792
• Log P: 1.9448014
• 摩尔折射率: 97.019 cm^3
• 极化性: 36.45125 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 2.89
• LOG S: -4.59
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4