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

• ChemBase编号: 830326
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H17ClN4O3/c21-14-9-12(4-5-17(14)26)10-18(27)25-8-6-13-16(11-25)23-19(24-20(13)28)15-3-1-2-7-22-15/h1-5,7,9,26H,6,8,10-11H2,(H,23,24,28)
• InChIKey: KLMDGXBCWFONFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.863402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.658448
• LogD (pH = 7.4): 1.5310785
• Log P: 1.6609088
• 摩尔折射率: 104.9852 cm^3
• 极化性: 39.572605 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.14
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3