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

• ChemBase编号: 586920
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C
• InChI: InChI=1S/C20H22N6O2/c1-4-26-13(3)17(12(2)24-26)20(28)25-9-7-15-16(11-25)22-18(23-19(15)27)14-6-5-8-21-10-14/h5-6,8,10H,4,7,9,11H2,1-3H3,(H,22,23,27)
• InChIKey: JBSNTBYIFPDJFU-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-(pyridin-3-yl)-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-(pyridin-3-yl)-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-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10770906
• LogD (pH = 7.4): 0.09933532
• Log P: 0.110013224
• 摩尔折射率: 117.9133 cm^3
• 极化性: 38.94769 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.73
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3