1-phenyl-2-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)ethan-1-ol

• ChemBase编号: 548902
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H18N4OS/c22-13(11-4-2-1-3-5-11)8-19-16-15-12-6-7-18-9-14(12)23-17(15)21-10-20-16/h1-5,10,13,18,22H,6-9H2,(H,19,20,21)
• InChIKey: UHHFDVRKXGIIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)ethan-1-ol
• IUPAC传统名: 1-phenyl-2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}ethanol
• 别名: 1-phenyl-2-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)ethanol

理论计算性质

JChem

• Acid pKa: 14.103897
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.82915753
• LogD (pH = 7.4): 0.67653775
• Log P: 2.185273
• 摩尔折射率: 93.4391 cm^3
• 极化性: 35.32047 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 1.98
• LOG S: -2.26
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4