7-(3-chloro-4-fluorobenzoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 510746
• 分子式: C19H14ClFN4O2
• 平均质量: 384.7914632
• 单一同位素质量: 384.07893161
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H14ClFN4O2/c20-14-9-12(1-2-15(14)21)19(27)25-8-5-13-16(10-25)23-17(24-18(13)26)11-3-6-22-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,23,24,26)
• InChIKey: YNIBZYZGKRFJOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.744254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7361377
• LogD (pH = 7.4): 1.7241094
• Log P: 1.7411603
• 摩尔折射率: 99.5413 cm^3
• 极化性: 36.628635 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.73
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2