5-[4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 532966
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H14N6O2/c20-9-14-2-1-13(10-22-14)19(27)25-8-5-15-16(11-25)23-17(24-18(15)26)12-3-6-21-7-4-12/h1-4,6-7,10H,5,8,11H2,(H,23,24,26)
• InChIKey: CNHRKWDSPUEKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-oxo-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile
• 别名: 5-[(4-oxo-2-pyridin-4-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.013760739
• LogD (pH = 7.4): 0.008969627
• Log P: 0.018687805
• 摩尔折射率: 97.7128 cm^3
• 极化性: 35.951683 Å^3
• 极化表面积: 111.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.16
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 2