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

• ChemBase编号: 365630
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(ncnc1CN(C(=O)CCc1c([nH]nc1C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6O/c1-11-13(12(2)21-20-11)5-6-16(24)23-8-7-14-15(9-23)18-10-19-17(14)22(3)4/h10H,5-9H2,1-4H3,(H,20,21)
• InChIKey: YLZJVTYJDCTFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-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: 15.194396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9316281
• LogD (pH = 7.4): 0.95559996
• Log P: 0.9559123
• 摩尔折射率: 95.8172 cm^3
• 极化性: 34.82119 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: 1.22
• LOG S: -2.64
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4