N-[2-(5-methylfuran-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 470642
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H18N4OS/c1-10-2-3-11(21-10)4-7-18-15-14-12-5-6-17-8-13(12)22-16(14)20-9-19-15/h2-3,9,17H,4-8H2,1H3,(H,18,19,20)
• InChIKey: MNHBZXYUTZHHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-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-(5-methylfuran-2-yl)ethyl]-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-(5-methyl-2-furyl)ethyl]-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: 19.100138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8791213
• LogD (pH = 7.4): 0.62650234
• Log P: 2.1353755
• 摩尔折射率: 89.8826 cm^3
• 极化性: 33.26582 Å^3
• 极化表面积: 62.98 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.0
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4