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

• ChemBase编号: 462377
• 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)c1cnccc1)CN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H14N6O2/c20-8-14-4-3-13(10-22-14)19(27)25-7-5-15-16(11-25)23-17(24-18(15)26)12-2-1-6-21-9-12/h1-4,6,9-10H,5,7,11H2,(H,23,24,26)
• InChIKey: UXZPAGIAOKOXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-oxo-2-(pyridin-3-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-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile
• 别名: 5-[(4-oxo-2-pyridin-3-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: 8.951107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.016838318
• LogD (pH = 7.4): 0.008015631
• Log P: 0.018687805
• 摩尔折射率: 97.7128 cm^3
• 极化性: 35.95281 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: -0.08
• LOG S: -3.32
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 2