2-amino-7-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 526760
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(c3n(ccn3)C)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H18N6O2/c1-23-9-7-20-15(23)11-4-2-3-5-12(11)17(26)24-8-6-13-14(10-24)21-18(19)22-16(13)25/h2-5,7,9H,6,8,10H2,1H3,(H3,19,21,22,25)
• InChIKey: UMXNANNDIYOOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(1-methylimidazol-2-yl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.081231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29268727
• LogD (pH = 7.4): 0.18939656
• Log P: 0.21150914
• 摩尔折射率: 107.7584 cm^3
• 极化性: 36.28747 Å^3
• 极化表面积: 105.61 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: 2
• Log P: -1.08
• LOG S: -2.14
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 2