14-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 765429
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(s1)C#CC(O)(C)C)n1c(n2)cccc1
• InChI: InChI=1S/C20H19N3O2S/c1-20(2,25)9-8-13-6-7-16(26-13)14-11-18(24)21-12-15-19(14)23-10-4-3-5-17(23)22-15/h3-7,10,14,25H,11-12H2,1-2H3,(H,21,24)
• InChIKey: JGDQANCLOYSNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.203605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4514129
• LogD (pH = 7.4): 1.7961086
• Log P: 1.8031362
• 摩尔折射率: 99.4284 cm^3
• 极化性: 38.110603 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.37
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3