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

• ChemBase编号: 356875
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H20N6OS/c1-22-12(4-6-20-22)11(8-23-2)21-15-14-10-3-5-17-7-13(10)24-16(14)19-9-18-15/h4,6,9,11,17H,3,5,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: FTTMKYIPLUBHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-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-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-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-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-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: 14.965746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8379451
• LogD (pH = 7.4): -0.33176726
• Log P: 1.1762606
• 摩尔折射率: 106.9712 cm^3
• 极化性: 35.826942 Å^3
• 极化表面积: 76.89 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: 0.4
• LOG S: -1.05
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 5