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

• ChemBase编号: 545641
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(ncnc1CN(C(=O)C(c1ccc(cc1)C)N(C)C)CC2)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)ncnc2N(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N5O/c1-14-6-8-15(9-7-14)18(23(2)3)20(26)25-11-10-16-17(12-25)21-13-22-19(16)24(4)5/h6-9,13,18H,10-12H2,1-5H3
• InChIKey: UATBFBTWUUPRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methylphenyl)ethanone
• 别名: 7-[(dimethylamino)(4-methylphenyl)acetyl]-N,N-dimethyl-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): 0.45180532
• LogD (pH = 7.4): 2.0737522
• Log P: 2.3832376
• 摩尔折射率: 105.8938 cm^3
• 极化性: 39.602867 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: 2.55
• LOG S: -3.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4