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

• ChemBase编号: 682078
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCCc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H20N4OS/c23-14-6-2-1-4-12(14)5-3-8-20-17-16-13-7-9-19-10-15(13)24-18(16)22-11-21-17/h1-2,4,6,11,19,23H,3,5,7-10H2,(H,20,21,22)
• InChIKey: YHRKHHAOYRHDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.308219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23121688
• LogD (pH = 7.4): 1.7369252
• Log P: 3.0346577
• 摩尔折射率: 98.8135 cm^3
• 极化性: 37.075607 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 2.93
• LOG S: -2.6
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5