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

• ChemBase编号: 644062
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(C)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-20(2,3)19(25)24-12-11-15-16(13-24)21-17(22-18(15)23(4)5)14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3
• InChIKey: DDNULBDASXKBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2-dimethylpropan-1-one
• 别名: 7-(2,2-dimethylpropanoyl)-N,N-dimethyl-2-phenyl-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): 4.403914
• LogD (pH = 7.4): 4.4379907
• Log P: 4.4384427
• 摩尔折射率: 112.1792 cm^3
• 极化性: 38.84645 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: 3.05
• LOG S: -4.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3