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

• ChemBase编号: 746724
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(ncnc1CN(C(=O)C(c1ccccc1)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H24N4O/c1-19(2,14-8-6-5-7-9-14)18(24)23-11-10-15-16(12-23)20-13-21-17(15)22(3)4/h5-9,13H,10-12H2,1-4H3
• InChIKey: YHDHMZKMCRGPAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.954372
• LogD (pH = 7.4): 2.9749596
• Log P: 2.9752288
• 摩尔折射率: 96.8631 cm^3
• 极化性: 36.313465 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3