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

• ChemBase编号: 783572
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1nc(sc1)N)CC2
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H17N5O2S/c1-8-16-11-6-19(5-4-10(11)13(21)17-8)12(20)3-2-9-7-22-14(15)18-9/h7H,2-6H2,1H3,(H2,15,18)(H,16,17,21)
• InChIKey: GQQWNARDFBNWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2221775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89051664
• LogD (pH = 7.4): -0.8358972
• Log P: -0.82932144
• 摩尔折射率: 83.6172 cm^3
• 极化性: 31.03613 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.91
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3