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

• ChemBase编号: 843452
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H20N6S/c1-3-11(12-5-7-20-22(12)2)21-15-14-10-4-6-17-8-13(10)23-16(14)19-9-18-15/h5,7,9,11,17H,3-4,6,8H2,1-2H3,(H,18,19,21)
• InChIKey: PBEBLQFORKWAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-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-[1-(2-methylpyrazol-3-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-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: 16.12199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91170114
• LogD (pH = 7.4): 0.59441125
• Log P: 2.1025665
• 摩尔折射率: 105.2003 cm^3
• 极化性: 35.118034 Å^3
• 极化表面积: 67.66 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: 1.57
• LOG S: -1.93
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4