N-[2-(1H-imidazol-4-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: 410439
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1nc[nH]c1
• Canonical SMILES: C1NCc2c(C1)c1c(NCCc3c[nH]cn3)ncnc1s2
• InChI: InChI=1S/C14H16N6S/c1(9-5-16-7-18-9)4-17-13-12-10-2-3-15-6-11(10)21-14(12)20-8-19-13/h5,7-8,15H,1-4,6H2,(H,16,18)(H,17,19,20)
• InChIKey: KHCHKSZTAGGTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-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-(1H-imidazol-4-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-(1H-imidazol-4-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

• LogD (pH = 5.5): -2.8478155
• LogD (pH = 7.4): -0.5652452
• Log P: 1.0156225
• 摩尔折射率: 84.6086 cm^3
• 极化性: 31.454407 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.448648
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 1.1
• LOG S: -1.32
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3