2-methyl-7-(2,3,4-trimethoxybenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 417730
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(c(c(cc1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H21N3O5/c1-10-19-13-9-21(8-7-11(13)17(22)20-10)18(23)12-5-6-14(24-2)16(26-4)15(12)25-3/h5-6H,7-9H2,1-4H3,(H,19,20,22)
• InChIKey: FFHUVHFHNDNTOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11517677
• LogD (pH = 7.4): -0.1208488
• Log P: -0.11510209
• 摩尔折射率: 95.3961 cm^3
• 极化性: 35.76753 Å^3
• 极化表面积: 89.46 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: 1.46
• LOG S: -3.07
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 4