7-[2-(phenylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 418221
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H16N6O2/c25-16-14-6-7-24(10-15(14)21-11-22-16)17(26)12-8-19-18(20-9-12)23-13-4-2-1-3-5-13/h1-5,8-9,11H,6-7,10H2,(H,19,20,23)(H,21,22,25)
• InChIKey: FISMHWPJAHRGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(phenylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(phenylamino)pyrimidine-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-anilinopyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5043541
• LogD (pH = 7.4): 0.5002678
• Log P: 0.50441444
• 摩尔折射率: 96.6125 cm^3
• 极化性: 35.27047 Å^3
• 极化表面积: 99.58 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: -0.5
• LOG S: -2.62
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3