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

• ChemBase编号: 656062
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H24N6O3/c1-10-16(12(3)25)11(2)24(21-10)9-15(26)23-7-6-13-14(8-23)19-18(22(4)5)20-17(13)27/h6-9H2,1-5H3,(H,19,20,27)
• InChIKey: GFUKYSAAGONJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(dimethylamino)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2698513
• LogD (pH = 7.4): -1.2518635
• Log P: -1.2420422
• 摩尔折射率: 112.7504 cm^3
• 极化性: 37.322548 Å^3
• 极化表面积: 99.9 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.35
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4