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

• ChemBase编号: 575620
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1sc(c(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C19H18N4O2S/c1-11-9-15(26-16(11)12-5-3-2-4-6-12)18(25)23-8-7-13-14(10-23)21-19(20)22-17(13)24/h2-6,9H,7-8,10H2,1H3,(H3,20,21,22,24)
• InChIKey: POQOSKBZPSHWSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1387527
• LogD (pH = 7.4): 2.1436462
• Log P: 2.151767
• 摩尔折射率: 101.6567 cm^3
• 极化性: 38.80327 Å^3
• 极化表面积: 87.79 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 2