4-[2-(6-hydroxy-2-methylpyrimidin-4-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: 635136
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(ncn(c1=O)CCc1nc(nc(c1)O)C)sc1c2CCNC1
• Canonical SMILES: Oc1cc(CCn2cnc3c(c2=O)c2CCNCc2s3)nc(n1)C
• InChI: InChI=1S/C16H17N5O2S/c1-9-19-10(6-13(22)20-9)3-5-21-8-18-15-14(16(21)23)11-2-4-17-7-12(11)24-15/h6,8,17H,2-5,7H2,1H3,(H,19,20,22)
• InChIKey: NOROOOKJTAXJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6-hydroxy-2-methylpyrimidin-4-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-(6-hydroxy-2-methylpyrimidin-4-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-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-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: 12.010482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3641634
• LogD (pH = 7.4): 0.3883165
• Log P: 1.2748442
• 摩尔折射率: 92.7764 cm^3
• 极化性: 33.83178 Å^3
• 极化表面积: 90.71 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3