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

• ChemBase编号: 381600
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1ncnc2c1c1CCNCc1s2)C
• InChI: InChI=1S/C17H23N7S/c1-10(2)6-12(16-20-9-22-24(16)3)23-15-14-11-4-5-18-7-13(11)25-17(14)21-8-19-15/h8-10,12,18H,4-7H2,1-3H3,(H,19,21,23)
• InChIKey: DXQMOJAISCYJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-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-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-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: 15.216927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5611756
• LogD (pH = 7.4): 0.9449225
• Log P: 2.452989
• 摩尔折射率: 113.0486 cm^3
• 极化性: 37.927143 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.49
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5