1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 395523
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc(nc1CN(C(=O)CCCc1ccc(cc1)OC)CC2)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-19-14-25(13-12-18(19)21(23-15)24(2)3)20(26)7-5-6-16-8-10-17(27-4)11-9-16/h8-11H,5-7,12-14H2,1-4H3
• InChIKey: WGOUOMWKEMOXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: 7-[4-(4-methoxyphenyl)butanoyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0756922
• LogD (pH = 7.4): 3.266988
• Log P: 3.2700691
• 摩尔折射率: 108.0772 cm^3
• 极化性: 40.597572 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6