4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-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: 531658
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c12c(ncn(c1=O)CCc1nc(n[nH]1)c1cnccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2[nH]nc(n2)c2cccnc2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H17N7OS/c26-18-15-12-3-6-20-9-13(12)27-17(15)21-10-25(18)7-4-14-22-16(24-23-14)11-2-1-5-19-8-11/h1-2,5,8,10,20H,3-4,6-7,9H2,(H,22,23,24)
• InChIKey: LTZIUPJMADUSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-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-[5-(pyridin-3-yl)-2H-1,2,4-triazol-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-(3-pyridin-3-yl-1H-1,2,4-triazol-5-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: 7.788051
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4986006
• LogD (pH = 7.4): 0.16671358
• Log P: 0.42473504
• 摩尔折射率: 115.1582 cm^3
• 极化性: 38.51414 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4