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

• ChemBase编号: 760983
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1c([nH]nc1C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6O2/c1-10-12(11(2)21-20-10)5-6-15(24)23-8-7-13-14(9-23)18-17(22(3)4)19-16(13)25/h5-9H2,1-4H3,(H,20,21)(H,18,19,25)
• InChIKey: XMSHQMUAVOAHQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34957486
• LogD (pH = 7.4): -0.32888764
• Log P: -0.31903216
• 摩尔折射率: 96.9556 cm^3
• 极化性: 35.38543 Å^3
• 极化表面积: 93.69 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: 2
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4