4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 478008
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(ncn(c1=O)C(c1nc(no1)CC(C)C)C)sc1c2CCNC1
• Canonical SMILES: CC(Cc1noc(n1)C(n1cnc2c(c1=O)c1CCNCc1s2)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-9(2)6-13-20-15(24-21-13)10(3)22-8-19-16-14(17(22)23)11-4-5-18-7-12(11)25-16/h8-10,18H,4-7H2,1-3H3
• InChIKey: JPEDKKPEVPBOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24004021
• LogD (pH = 7.4): 1.5126523
• Log P: 2.396964
• 摩尔折射率: 97.854 cm^3
• 极化性: 35.65123 Å^3
• 极化表面积: 83.62 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: 1
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4