4-[7-(3-chloropyridin-2-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 730274
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1ncccc1Cl)CC2
• Canonical SMILES: Clc1cccnc1N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H16ClN5O2/c20-14-2-1-8-22-18(14)25-9-7-13-15(10-25)23-17(24-19(13)27)12-5-3-11(4-6-12)16(21)26/h1-6,8H,7,9-10H2,(H2,21,26)(H,23,24,27)
• InChIKey: WKWUDHNBIWOQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-chloropyridin-2-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(3-chloropyridin-2-yl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(3-chloropyridin-2-yl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.746593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8426774
• LogD (pH = 7.4): 1.8365703
• Log P: 1.8536077
• 摩尔折射率: 104.2736 cm^3
• 极化性: 38.043644 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.03
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3