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

• ChemBase编号: 663341
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1ncnc2c1c1CCNCc1s2)Cc1cnccn1
• InChI: InChI=1S/C16H18N6S/c1-10(6-11-7-18-4-5-19-11)22-15-14-12-2-3-17-8-13(12)23-16(14)21-9-20-15/h4-5,7,9-10,17H,2-3,6,8H2,1H3,(H,20,21,22)
• InChIKey: OJWYLTUKRJMUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-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-[1-(pyrazin-2-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-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: 18.439093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8990526
• LogD (pH = 7.4): -0.39325267
• Log P: 1.1153226
• 摩尔折射率: 91.7588 cm^3
• 极化性: 34.682568 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.53
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4