7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 653721
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCCc1nc(no1)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCCC(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H21N5O3/c1-13-4-2-5-14(10-13)19-23-17(28-24-19)6-3-7-18(26)25-9-8-15-16(11-25)21-12-22-20(15)27/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,21,22,27)
• InChIKey: QLYJZYINAALZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9944569
• LogD (pH = 7.4): 1.9902408
• Log P: 1.994517
• 摩尔折射率: 115.2632 cm^3
• 极化性: 39.207615 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5