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

• ChemBase编号: 746714
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-2-17-22-9-12-25(17)11-7-18(27)26-10-6-14-16(13-26)23-19(24-20(14)28)15-5-3-4-8-21-15/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,23,24,28)
• InChIKey: HEXFHMUMIFCPJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.705888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6283444
• LogD (pH = 7.4): 0.15040892
• Log P: 0.23527992
• 摩尔折射率: 104.595 cm^3
• 极化性: 39.31984 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5