5-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-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: 702941
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)sc1c2ccc(n1)C
• InChI: InChI=1S/C19H15N5O2S/c1-10-3-5-12-16-17(27-18(12)21-10)19(25)24(9-20-16)8-15-22-13-6-4-11(26-2)7-14(13)23-15/h3-7,9H,8H2,1-2H3,(H,22,23)
• InChIKey: CMNNPWPQVGJJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-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-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-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-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.791637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2666141
• LogD (pH = 7.4): 2.1158936
• Log P: 2.1642683
• 摩尔折射率: 102.6208 cm^3
• 极化性: 39.64362 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.06
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3