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

• ChemBase编号: 816518
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c12c(ncn(c1=O)Cc1ncc[nH]1)sc1c2CCCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCCc1s2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H18N4OS/c21-16-14-11-5-3-1-2-4-6-12(11)22-15(14)19-10-20(16)9-13-17-7-8-18-13/h7-8,10H,1-6,9H2,(H,17,18)
• InChIKey: ILPVLNBXOJQXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-(1H-imidazol-2-ylmethyl)-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: 12.5963955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0576138
• LogD (pH = 7.4): 2.8586245
• Log P: 3.0478563
• 摩尔折射率: 87.5785 cm^3
• 极化性: 32.097237 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: 2.6
• LOG S: -3.71
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2