3-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 744989
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: c12c(N3C(C=CC3)CCC)ncnc1sc1c2CCNC1
• Canonical SMILES: CCCC1C=CCN1c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H20N4S/c1-2-4-11-5-3-8-20(11)15-14-12-6-7-17-9-13(12)21-16(14)19-10-18-15/h3,5,10-11,17H,2,4,6-9H2,1H3
• InChIKey: FRYJIGSIPBZMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-(2-propyl-2,5-dihydropyrrol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4530047
• LogD (pH = 7.4): 1.9607954
• Log P: 3.4657574
• 摩尔折射率: 88.9922 cm^3
• 极化性: 33.349022 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.1
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3