N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 510721
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNc1ncnc2c1c1CCNCc1s2)C
• InChI: InChI=1S/C16H19N5S2/c1-3-11-13(22-9(2)21-11)7-18-15-14-10-4-5-17-6-12(10)23-16(14)20-8-19-15/h8,17H,3-7H2,1-2H3,(H,18,19,20)
• InChIKey: IJSOTCTWOGECGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.023024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45386052
• LogD (pH = 7.4): 1.0533377
• Log P: 2.5618107
• 摩尔折射率: 96.1282 cm^3
• 极化性: 36.0125 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.79
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4