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

• ChemBase编号: 368380
• 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)CCCn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CCCn1ccnc1C
• InChI: InChI=1S/C20H22N6O2/c1-14-22-8-11-25(14)9-3-5-18(27)26-10-6-16-17(13-26)23-19(24-20(16)28)15-4-2-7-21-12-15/h2,4,7-8,11-12H,3,5-6,9-10,13H2,1H3,(H,23,24,28)
• InChIKey: SJXZSZMQVKJXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[4-(2-methylimidazol-1-yl)butanoyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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: 8.961845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4460003
• LogD (pH = 7.4): -0.6869801
• Log P: -0.5513367
• 摩尔折射率: 105.0951 cm^3
• 极化性: 39.316654 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: 0.55
• LOG S: -2.43
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5