4-[7-(3-methylbut-2-enoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 517866
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C19H20N4O3/c1-11(2)9-16(24)23-8-7-14-15(10-23)21-18(22-19(14)26)13-5-3-12(4-6-13)17(20)25/h3-6,9H,7-8,10H2,1-2H3,(H2,20,25)(H,21,22,26)
• InChIKey: DZOJLPAMRFOELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methylbut-2-enoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(3-methylbut-2-enoyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(3-methylbut-2-enoyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.996565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5947152
• LogD (pH = 7.4): 0.58523476
• Log P: 0.5948413
• 摩尔折射率: 99.6881 cm^3
• 极化性: 36.472748 Å^3
• 极化表面积: 104.86 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: 2
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 3