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

• ChemBase编号: 686242
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(c1ncnc2c1c1CCNCc1s2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H24N6S/c1-12(2)8-24(10-13-6-22-23(3)9-13)17-16-14-4-5-19-7-15(14)25-18(16)21-11-20-17/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3
• InChIKey: FWXPYFCQZFCGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-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-(2-methylpropyl)-N-[(1-methylpyrazol-4-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-isobutyl-N-[(1-methyl-1H-pyrazol-4-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10992291
• LogD (pH = 7.4): 1.6174473
• Log P: 3.1230369
• 摩尔折射率: 114.359 cm^3
• 极化性: 38.797325 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.01
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5