2-(4-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 588362
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H19N7S/c20-10-13-2-1-4-22-17(13)25-6-8-26(9-7-25)18-16-14-3-5-21-11-15(14)27-19(16)24-12-23-18/h1-2,4,12,21H,3,5-9,11H2
• InChIKey: HIXFMXCIOGZCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3165111
• LogD (pH = 7.4): 1.191651
• Log P: 2.6975214
• 摩尔折射率: 107.5256 cm^3
• 极化性: 39.743816 Å^3
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.3
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 2