N-[4-(furan-2-yl)butan-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: 760054
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(CCc1occc1)C
• Canonical SMILES: CC(Nc1ncnc2c1c1CCNCc1s2)CCc1ccco1
• InChI: InChI=1S/C17H20N4OS/c1-11(4-5-12-3-2-8-22-12)21-16-15-13-6-7-18-9-14(13)23-17(15)20-10-19-16/h2-3,8,10-11,18H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: UBVYVODYVVAULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-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-[4-(furan-2-yl)butan-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-[3-(2-furyl)-1-methylpropyl]-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: 18.790123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14461757
• LogD (pH = 7.4): 1.361158
• Log P: 2.869752
• 摩尔折射率: 93.7963 cm^3
• 极化性: 35.180798 Å^3
• 极化表面积: 62.98 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: 3.13
• LOG S: -3.26
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 5