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

• ChemBase编号: 711179
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCCn1cncc1
• Canonical SMILES: C(Nc1ncnc2c1c1CCNCc1s2)CCn1cncc1
• InChI: InChI=1S/C15H18N6S/c1(6-21-7-5-17-10-21)3-18-14-13-11-2-4-16-8-12(11)22-15(13)20-9-19-14/h5,7,9-10,16H,1-4,6,8H2,(H,18,19,20)
• InChIKey: KRMHSNOSVILZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-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: 19.42037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4893203
• LogD (pH = 7.4): -0.5195349
• Log P: 1.0580214
• 摩尔折射率: 89.6699 cm^3
• 极化性: 33.288715 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.6
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5