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

• ChemBase编号: 654980
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12c(sc3c1CCNC3)ncnc2N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(c1ncnc2c1c1CCNCc1s2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H20N6OS/c1-23(7-5-13-21-16(24-22-13)10-2-3-10)15-14-11-4-6-18-8-12(11)25-17(14)20-9-19-15/h9-10,18H,2-8H2,1H3
• InChIKey: RPHMMTAGNKBVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-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-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-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-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2222012
• LogD (pH = 7.4): 1.3533425
• Log P: 2.8616028
• 摩尔折射率: 98.3775 cm^3
• 极化性: 36.33451 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.2
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5