2-amino-7-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 865572
• 分子式: C15H15ClN4O3
• 平均质量: 334.7576
• 单一同位素质量: 334.08326804
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H15ClN4O3/c16-10-5-8(1-2-12(10)21)6-13(22)20-4-3-9-11(7-20)18-15(17)19-14(9)23/h1-2,5,21H,3-4,6-7H2,(H3,17,18,19,23)
• InChIKey: BPOJFOFNJRHARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(3-chloro-4-hydroxyphenyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.903435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.34912235
• LogD (pH = 7.4): 0.24340747
• Log P: 0.36217758
• 摩尔折射率: 85.6424 cm^3
• 极化性: 32.07701 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -1.93
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 2