N-{[2-(pyrimidin-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: 356226
• 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)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1scc(n1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H15N7S2/c1-3-19-15(20-4-1)17-24-10(8-25-17)6-21-14-13-11-2-5-18-7-12(11)26-16(13)23-9-22-14/h1,3-4,8-9,18H,2,5-7H2,(H,21,22,23)
• InChIKey: NEHMKRKOCLLUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrimidin-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-(pyrimidin-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-pyrimidin-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: 16.62064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7113489
• LogD (pH = 7.4): 0.86315465
• Log P: 2.3735485
• 摩尔折射率: 124.2036 cm^3
• 极化性: 38.51433 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