7-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 435786
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-4-26-14(3)18(13(2)24-26)21(28)25-11-10-16-17(12-25)22-19(23-20(16)27)15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3,(H,22,23,27)
• InChIKey: SDKBOILOWFFRDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3271084
• LogD (pH = 7.4): 1.3182778
• Log P: 1.3276856
• 摩尔折射率: 120.0702 cm^3
• 极化性: 39.823524 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3