7-[2-(3-acetyl-1H-indol-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 748046
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H22N4O3/c1-3-18(25-10-16(13(2)26)14-6-4-5-7-19(14)25)21(28)24-9-8-15-17(11-24)22-12-23-20(15)27/h4-7,10,12,18H,3,8-9,11H2,1-2H3,(H,22,23,27)
• InChIKey: SKFOYCWXHLDYAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1009191
• LogD (pH = 7.4): 1.0968406
• Log P: 1.1009856
• 摩尔折射率: 105.7483 cm^3
• 极化性: 40.973377 Å^3
• 极化表面积: 83.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.04
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4