7-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 788281
• 分子式: C16H15N7O3
• 平均质量: 353.3354
• 单一同位素质量: 353.12363738
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)COc1cc(n3nnnc3)ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C16H15N7O3/c24-15(22-5-4-13-14(7-22)17-9-18-16(13)25)8-26-12-3-1-2-11(6-12)23-10-19-20-21-23/h1-3,6,9-10H,4-5,7-8H2,(H,17,18,25)
• InChIKey: VNABFXMBKFMKCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9906948
• LogD (pH = 7.4): -0.99477845
• Log P: -0.99063355
• 摩尔折射率: 93.7425 cm^3
• 极化性: 34.44249 Å^3
• 极化表面积: 114.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.51
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 4