N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 521619
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cc(on1)c1occc1
• Canonical SMILES: C1NCc2c(C1)c1c(ncnc1s2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H15N5O2S/c1-2-12(23-5-1)13-6-10(22-24-13)7-19-16-15-11-3-4-18-8-14(11)25-17(15)21-9-20-16/h1-2,5-6,9,18H,3-4,7-8H2,(H,19,20,21)
• InChIKey: DZUCQDIRPALTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-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-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-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: 16.536644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1251857
• LogD (pH = 7.4): 0.3806836
• Log P: 1.8890983
• 摩尔折射率: 95.801 cm^3
• 极化性: 36.69043 Å^3
• 极化表面积: 89.01 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: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.55
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4