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

• ChemBase编号: 640784
• 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)c1cnccc1)CN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-2-17-22-8-11-25(17)10-6-18(27)26-9-5-15-16(13-26)23-19(24-20(15)28)14-4-3-7-21-12-14/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,23,24,28)
• InChIKey: HYAJKMYWVSOEOR-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-3-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-3-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-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.959114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.015171
• LogD (pH = 7.4): -0.2269786
• Log P: -0.12065605
• 摩尔折射率: 104.967 cm^3
• 极化性: 39.316196 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: 0.87
• LOG S: -2.7
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5