N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 741001
• 分子式: C17H15N7S2
• 平均质量: 381.4779
• 单一同位素质量: 381.08303552
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1scc(n1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H15N7S2/c1-2-18-7-13-11(1)14-15(22-9-23-17(14)26-13)21-5-10-8-25-16(24-10)12-6-19-3-4-20-12/h3-4,6,8-9,18H,1-2,5,7H2,(H,21,22,23)
• InChIKey: SEVIIAQYBWZSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.620705
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4831374
• LogD (pH = 7.4): 0.022731517
• Log P: 1.5311482
• 摩尔折射率: 112.5786 cm^3
• 极化性: 39.161045 Å^3
• 极化表面积: 88.51 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: 0.9
• LOG S: -1.74
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4