4-[2-hydroxy-2-(pyridin-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 403536
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c12c(ncn(c1=O)CC(c1cnccc1)O)sc1c2CCNC1
• Canonical SMILES: OC(c1cccnc1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H16N4O2S/c21-12(10-2-1-4-17-6-10)8-20-9-19-15-14(16(20)22)11-3-5-18-7-13(11)23-15/h1-2,4,6,9,12,18,21H,3,5,7-8H2
• InChIKey: YQUDJDIVLMWHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-hydroxy-2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.824451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1666508
• LogD (pH = 7.4): -0.38454938
• Log P: 0.5019983
• 摩尔折射率: 88.8217 cm^3
• 极化性: 32.936054 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.02
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3