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

• ChemBase编号: 541252
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)C
• Canonical SMILES: O=C(C(n1cc(c2c1cccc2)C(=O)C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H20N4O3/c1-12(24-9-16(13(2)25)14-5-3-4-6-18(14)24)20(27)23-8-7-15-17(10-23)21-11-22-19(15)26/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,22,26)
• InChIKey: RIYIMDVLUDSZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-acetyl-1H-indol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(3-acetylindol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-(3-acetyl-1H-indol-1-yl)propanoyl]-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): 0.5783982
• LogD (pH = 7.4): 0.57431823
• Log P: 0.5784632
• 摩尔折射率: 101.2243 cm^3
• 极化性: 39.132824 Å^3
• 极化表面积: 83.77 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: 1
• Log P: 0.73
• LOG S: -2.48
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3