5-(1H-1,3-benzodiazol-2-ylmethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 488344
• 分子式: C18H13N5OS
• 平均质量: 347.39372
• 单一同位素质量: 347.08408106
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1ccc2c(n1)sc1c2ncn(c1=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H13N5OS/c1-10-6-7-11-15-16(25-17(11)20-10)18(24)23(9-19-15)8-14-21-12-4-2-3-5-13(12)22-14/h2-7,9H,8H2,1H3,(H,21,22)
• InChIKey: NBBNVDUECLOWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 3-(1H-benzimidazol-2-ylmethyl)-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.458475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7291847
• LogD (pH = 7.4): 2.3043408
• Log P: 2.3219397
• 摩尔折射率: 96.1576 cm^3
• 极化性: 37.123295 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.58
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2