11-methyl-4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 357652
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(ncn(c1=O)C(Cn1ncnc1)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)C(Cn1cncn1)C
• InChI: InChI=1S/C16H19N5OS/c1-10-3-4-12-13(5-10)23-15-14(12)16(22)21(9-18-15)11(2)6-20-8-17-7-19-20/h7-11H,3-6H2,1-2H3
• InChIKey: OAMPHVBJGVVTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-methyl-4-[1-(1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-methyl-3-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7256436
• LogD (pH = 7.4): 2.7261977
• Log P: 2.7262049
• 摩尔折射率: 102.616 cm^3
• 极化性: 33.0755 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.63
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3