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

• ChemBase编号: 439038
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H16N6O2/c21-10-14-2-1-3-17(23-14)26-9-8-15-16(11-26)24-19(25-20(15)28)13-6-4-12(5-7-13)18(22)27/h1-7H,8-9,11H2,(H2,22,27)(H,24,25,28)
• InChIKey: XEHKORRQZKMETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(6-cyanopyridin-2-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(6-cyanopyridin-2-yl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(6-cyanopyridin-2-yl)-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: 8.396588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4909737
• LogD (pH = 7.4): 1.4547683
• Log P: 1.4915094
• 摩尔折射率: 104.8184 cm^3
• 极化性: 37.97398 Å^3
• 极化表面积: 124.47 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: 2
• Log P: 0.99
• LOG S: -3.02
• 极化表面积: 128.76 Å^2
• 可自由旋转的化学键: 3