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

• ChemBase编号: 335971
• 分子式: C18H18N4S
• 平均质量: 322.42732
• 单一同位素质量: 322.1252176
• SMILES: c12c(sc3c2CCNC3)ncnc1NC1c2c(CC1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(ncnc1s2)NC1CCc2c1cccc2
• InChI: InChI=1S/C18H18N4S/c1-2-4-12-11(3-1)5-6-14(12)22-17-16-13-7-8-19-9-15(13)23-18(16)21-10-20-17/h1-4,10,14,19H,5-9H2,(H,20,21,22)
• InChIKey: AGWKRURQUJMFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-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-(2,3-dihydro-1H-inden-1-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-dihydro-1H-inden-1-yl)-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: 16.903196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34563318
• LogD (pH = 7.4): 1.8516072
• Log P: 3.359832
• 摩尔折射率: 95.0574 cm^3
• 极化性: 35.73961 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.13
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2