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

• ChemBase编号: 792785
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Nc1ncnc2c1c1CCNCc1s2)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H22N6S/c1-10-6-12(3)23(22-10)8-11(2)21-16-15-13-4-5-18-7-14(13)24-17(15)20-9-19-16/h6,9,11,18H,4-5,7-8H2,1-3H3,(H,19,20,21)
• InChIKey: UNPVXMANQADAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-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-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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: 17.641605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9490673
• LogD (pH = 7.4): 0.5596786
• Log P: 2.0682223
• 摩尔折射率: 110.0164 cm^3
• 极化性: 36.803417 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: 2.67
• LOG S: -2.97
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4