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

• ChemBase编号: 427287
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)Cn1nc3c(n1)cccc3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H19N7O2/c1-22(2)17-18-14-9-23(8-7-11(14)16(26)19-17)15(25)10-24-20-12-5-3-4-6-13(12)21-24/h3-6H,7-10H2,1-2H3,(H,18,19,26)
• InChIKey: GJQLDWBWDOSCFN-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-(dimethylamino)-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-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2H-1,2,3-benzotriazol-2-ylacetyl)-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07830278
• LogD (pH = 7.4): -0.055051483
• Log P: -0.04514395
• 摩尔折射率: 107.2412 cm^3
• 极化性: 36.624393 Å^3
• 极化表面积: 95.72 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: 1
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3