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

• ChemBase编号: 365829
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1occc1
• Canonical SMILES: C1NCc2c(C1)c1c(ncnc1s2)NCc1ccco1
• InChI: InChI=1S/C14H14N4OS/c1-2-9(19-5-1)6-16-13-12-10-3-4-15-7-11(10)20-14(12)18-8-17-13/h1-2,5,8,15H,3-4,6-7H2,(H,16,17,18)
• InChIKey: HOZOYGZRYXTFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-furylmethyl)-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: 16.399334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1384184
• LogD (pH = 7.4): 0.36746305
• Log P: 1.8758545
• 摩尔折射率: 79.8675 cm^3
• 极化性: 29.737818 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.81
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 3