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

• ChemBase编号: 817358
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CN(C)C)CC2)N(C)C
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-22(2)13-17(25)24-11-10-15-16(12-24)20-18(21-19(15)23(3)4)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
• InChIKey: OHJBZAPLJNIXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(dimethylamino)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52520126
• LogD (pH = 7.4): 2.199596
• Log P: 2.5532608
• 摩尔折射率: 111.9058 cm^3
• 极化性: 38.52741 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4