2-{[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}benzonitrile

• ChemBase编号: 454118
• 分子式: C19H15N5O3S
• 平均质量: 393.4191
• 单一同位素质量: 393.08956037
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ncccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H15N5O3S/c20-11-13-5-1-2-7-17(13)28(26,27)24-10-8-14-16(12-24)22-18(23-19(14)25)15-6-3-4-9-21-15/h1-7,9H,8,10,12H2,(H,22,23,25)
• InChIKey: DKTDJTOKGWRCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]benzonitrile
• 别名: 2-[(4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)sulfonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.090992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.990138
• LogD (pH = 7.4): 0.92119247
• Log P: 0.9917507
• 摩尔折射率: 102.9492 cm^3
• 极化性: 39.296814 Å^3
• 极化表面积: 115.52 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: 2.12
• LOG S: -4.14
• 极化表面积: 119.81 Å^2
• 可自由旋转的化学键: 2