N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 562354
• 分子式: C15H18N6S2
• 平均质量: 346.47362
• 单一同位素质量: 346.10343661
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H18N6S2/c1-21-6-4-18-15(21)22-7-5-17-13-12-10-2-3-16-8-11(10)23-14(12)20-9-19-13/h4,6,9,16H,2-3,5,7-8H2,1H3,(H,17,19,20)
• InChIKey: GPVYWQUGGDIDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]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-[(1-methylimidazol-2-yl)sulfanyl]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-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-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: 18.846289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1412841
• LogD (pH = 7.4): 0.539108
• Log P: 2.0508432
• 摩尔折射率: 97.2399 cm^3
• 极化性: 36.35798 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.01
• LOG S: -2.43
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5