1-(cyclohexyloxy)-3-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propan-2-ol

• ChemBase编号: 565416
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNc1ncnc2c1c1CCNCc1s2)COC1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c23-12(10-24-13-4-2-1-3-5-13)8-20-17-16-14-6-7-19-9-15(14)25-18(16)22-11-21-17/h11-13,19,23H,1-10H2,(H,20,21,22)
• InChIKey: FNJHOXPFEYEQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexyloxy)-3-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propan-2-ol
• IUPAC传统名: 1-(cyclohexyloxy)-3-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}propan-2-ol
• 别名: 1-(cyclohexyloxy)-3-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.089847
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.80134284
• LogD (pH = 7.4): 0.7043445
• Log P: 2.2130947
• 摩尔折射率: 100.8842 cm^3
• 极化性: 38.599613 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.23
• LOG S: -2.74
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6