7-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 666782
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C
• InChI: InChI=1S/C15H18N4O2S/c1-4-11-13(22-9(3)18-11)15(21)19-6-5-10-12(7-19)16-8(2)17-14(10)20/h4-7H2,1-3H3,(H,16,17,20)
• InChIKey: YBOAABUVIGYFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10396296
• LogD (pH = 7.4): 0.098366976
• Log P: 0.10411465
• 摩尔折射率: 84.6581 cm^3
• 极化性: 31.364828 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 0.28
• LOG S: -3.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2