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

• ChemBase编号: 354348
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c12n3c(nc1CNC(=O)CC2c1sc(cc1)CC(C)C)cc(cc3)C
• Canonical SMILES: CC(Cc1ccc(s1)C1CC(=O)NCc2c1n1ccc(cc1n2)C)C
• InChI: InChI=1S/C20H23N3OS/c1-12(2)8-14-4-5-17(25-14)15-10-19(24)21-11-16-20(15)23-7-6-13(3)9-18(23)22-16/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,21,24)
• InChIKey: PZRWMOPCUGLBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-[5-(2-methylpropyl)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: 5-methyl-14-[5-(2-methylpropyl)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-isobutyl-2-thienyl)-9-methyl-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: 14.243287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2349522
• LogD (pH = 7.4): 3.5949814
• Log P: 3.6024895
• 摩尔折射率: 101.9106 cm^3
• 极化性: 38.418655 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3