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

• ChemBase编号: 424921
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C(=O)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C(=O)N
• InChI: InChI=1S/C16H15N5O4/c17-12(22)8-1-3-9(4-2-8)14-19-11-7-21(16(25)13(18)23)6-5-10(11)15(24)20-14/h1-4H,5-7H2,(H2,17,22)(H2,18,23)(H,19,20,24)
• InChIKey: MZCYFPPVBZBDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(carbamoylcarbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(carbamoylcarbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{7-[amino(oxo)acetyl]-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: 8.996547
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6389207
• LogD (pH = 7.4): -1.6484026
• Log P: -1.6387964
• 摩尔折射率: 88.702 cm^3
• 极化性: 32.504646 Å^3
• 极化表面积: 147.95 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: 3
• Log P: -1.23
• LOG S: -1.95
• 极化表面积: 152.24 Å^2
• 可自由旋转的化学键: 3