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

• ChemBase编号: 825983
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(ncnc1CN(C(=O)CCc1nc3c([nH]1)ccc(c3C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H26N6O/c1-13-5-6-16-20(14(13)2)25-18(24-16)7-8-19(28)27-10-9-15-17(11-27)22-12-23-21(15)26(3)4/h5-6,12H,7-11H2,1-4H3,(H,24,25)
• InChIKey: SKSYQTSNQYNECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8210659
• LogD (pH = 7.4): 2.4773881
• Log P: 2.4995084
• 摩尔折射率: 110.8069 cm^3
• 极化性: 42.315964 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4