N-{[2-(1H-pyrazol-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: 570645
• 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(n2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CNc1ncnc2c1c1CCNCc1s2)n1cccn1
• InChI: InChI=1S/C19H18N6S/c1-2-5-15(25-9-3-7-24-25)13(4-1)10-21-18-17-14-6-8-20-11-16(14)26-19(17)23-12-22-18/h1-5,7,9,12,20H,6,8,10-11H2,(H,21,22,23)
• InChIKey: OZBZRFLSFCSDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-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-(pyrazol-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-pyrazol-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: 17.592722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11295463
• LogD (pH = 7.4): 1.3929267
• Log P: 2.9014263
• 摩尔折射率: 105.8383 cm^3
• 极化性: 39.94098 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: 2.67
• LOG S: -3.12
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4