N-methyl-N-[(4-methyl-1,2,5-oxadiazol-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: 618178
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1nonc1C)C
• Canonical SMILES: CN(c1ncnc2c1c1CCNCc1s2)Cc1nonc1C
• InChI: InChI=1S/C14H16N6OS/c1-8-10(19-21-18-8)6-20(2)13-12-9-3-4-15-5-11(9)22-14(12)17-7-16-13/h7,15H,3-6H2,1-2H3
• InChIKey: KZJTYMUGRSKCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-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-methyl-N-[(4-methyl-1,2,5-oxadiazol-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-methyl-N-[(4-methyl-1,2,5-oxadiazol-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

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7605808
• LogD (pH = 7.4): -0.25327048
• Log P: 1.2525609
• 摩尔折射率: 86.1513 cm^3
• 极化性: 31.632275 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.78
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3