3-chloro-5-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 840815
• 分子式: C18H14ClN5O3
• 平均质量: 383.78846
• 单一同位素质量: 383.07851701
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H14ClN5O3/c19-13-6-11(8-21-17(13)26)18(27)24-5-3-12-14(9-24)22-15(23-16(12)25)10-2-1-4-20-7-10/h1-2,4,6-8H,3,5,9H2,(H,21,26)(H,22,23,25)
• InChIKey: HDLXIFVQUGRONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• 别名: 7-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.591385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5257394
• LogD (pH = 7.4): -0.5479371
• Log P: -0.5237136
• 摩尔折射率: 100.0417 cm^3
• 极化性: 36.747658 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.77
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 2