2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 757581
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H24N4O3/c1-11-15(12(2)23-19(20)22-11)8-17(24)21-9-13-7-14-5-4-6-16(25-3)18(14)26-10-13/h4-6,13H,7-10H2,1-3H3,(H,21,24)(H2,20,22,23)
• InChIKey: PKCHAXDFVAPYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.112814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.676433
• LogD (pH = 7.4): 0.844958
• Log P: 0.84760606
• 摩尔折射率: 99.5134 cm^3
• 极化性: 37.538662 Å^3
• 极化表面积: 99.36 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5