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

• ChemBase编号: 547324
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)cc(cc3)OC)sc1c2CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)Cn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C19H18N4O2S/c1-25-11-6-7-13-14(8-11)22-16(21-13)9-23-10-20-18-17(19(23)24)12-4-2-3-5-15(12)26-18/h6-8,10H,2-5,9H2,1H3,(H,21,22)
• InChIKey: PNJRGYPVBGBCST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.399064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6195107
• LogD (pH = 7.4): 3.3723576
• Log P: 3.4057758
• 摩尔折射率: 100.7954 cm^3
• 极化性: 38.404343 Å^3
• 极化表面积: 70.58 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: 1
• Log P: 3.38
• LOG S: -4.76
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3