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

• ChemBase编号: 676319
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H17N7O2/c19-17-23-14-10-25(7-6-13(14)15(26)24-17)16(27)11-8-20-18(21-9-11)22-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H,20,21,22)(H3,19,23,24,26)
• InChIKey: JTMALRIMCWTFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(phenylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(phenylamino)pyrimidine-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-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: 9.08084
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.2616838
• LogD (pH = 7.4): 0.26858148
• Log P: 0.27673426
• 摩尔折射率: 99.9018 cm^3
• 极化性: 36.422394 Å^3
• 极化表面积: 125.6 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: 3
• Log P: -0.11
• LOG S: -3.06
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 3