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

• ChemBase编号: 709364
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H20N6O3/c1-8-14(10(3)23)9(2)22(20-8)7-13(24)21-5-4-11-12(6-21)18-16(17)19-15(11)25/h4-7H2,1-3H3,(H3,17,18,19,25)
• InChIKey: WNPDEGCKJDMEBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7951834
• LogD (pH = 7.4): -1.7897552
• Log P: -1.7816277
• 摩尔折射率: 102.6811 cm^3
• 极化性: 33.665836 Å^3
• 极化表面积: 122.68 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: 0.39
• LOG S: -2.04
• 极化表面积: 126.97 Å^2
• 可自由旋转的化学键: 3