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

• ChemBase编号: 518418
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H16N6O2/c1-10-17-14-8-21(7-6-11(14)16(24)18-10)15(23)9-22-19-12-4-2-3-5-13(12)20-22/h2-5H,6-9H2,1H3,(H,17,18,24)
• InChIKey: JJKNKNANHMOTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30842808
• LogD (pH = 7.4): -0.31409723
• Log P: -0.30835053
• 摩尔折射率: 98.3731 cm^3
• 极化性: 33.640823 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.85
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 2