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

• ChemBase编号: 413532
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCn1nc(nn1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c1-12-19-15-11-24(9-7-14(15)18(27)20-12)16(26)8-10-25-22-17(21-23-25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,20,27)
• InChIKey: AUOMXWAHPVOKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8814058
• LogD (pH = 7.4): 0.8755572
• Log P: 0.8814862
• 摩尔折射率: 122.1125 cm^3
• 极化性: 37.39475 Å^3
• 极化表面积: 105.37 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 4