4-[(4-methyl-1H-imidazol-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 517573
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12c(ncn(c1=O)Cc1nc(c[nH]1)C)sc1c2CCCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)Cn1cnc2c(c1=O)c1CCCCCCc1s2
• InChI: InChI=1S/C17H20N4OS/c1-11-8-18-14(20-11)9-21-10-19-16-15(17(21)22)12-6-4-2-3-5-7-13(12)23-16/h8,10H,2-7,9H2,1H3,(H,18,20)
• InChIKey: WJUZQKWORJPHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-imidazol-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(4-methyl-1H-imidazol-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-[(4-methyl-1H-imidazol-2-yl)methyl]-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.988654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9191617
• LogD (pH = 7.4): 3.0218942
• Log P: 3.1792264
• 摩尔折射率: 92.17 cm^3
• 极化性: 33.85758 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.24
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2