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

• ChemBase编号: 828013
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1c(n2cncc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CNc1ncnc2c1c1CCNCc1s2)n1cncc1
• InChI: InChI=1S/C19H18N6S/c1-2-4-15(25-8-7-21-12-25)13(3-1)9-22-18-17-14-5-6-20-10-16(14)26-19(17)24-11-23-18/h1-4,7-8,11-12,20H,5-6,9-10H2,(H,22,23,24)
• InChIKey: PCWSVONOTOHCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-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-(imidazol-1-yl)phenyl]methyl}-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-1-yl)benzyl]-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: 17.596235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9103676
• LogD (pH = 7.4): 1.0379001
• Log P: 2.5787723
• 摩尔折射率: 115.425 cm^3
• 极化性: 39.949673 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.85
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4