2-amino-7-(3-methoxy-2-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 528036
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(c(OC)ccc1)C)CC2
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H18N4O3/c1-9-10(4-3-5-13(9)23-2)15(22)20-7-6-11-12(8-20)18-16(17)19-14(11)21/h3-5H,6-8H2,1-2H3,(H3,17,18,19,21)
• InChIKey: DYHWVYPPJAWMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4231601
• LogD (pH = 7.4): 0.42914566
• Log P: 0.43728295
• 摩尔折射率: 86.3097 cm^3
• 极化性: 31.755108 Å^3
• 极化表面积: 97.02 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.53
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 2