4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 788191
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12c(ncn(c1=O)CCc1nc3c([nH]1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2nc3c([nH]2)cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H17N5OS/c24-18-16-11-5-7-19-9-14(11)25-17(16)20-10-23(18)8-6-15-21-12-3-1-2-4-13(12)22-15/h1-4,10,19H,5-9H2,(H,21,22)
• InChIKey: LGNPHENFBCYXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.805355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8927646
• LogD (pH = 7.4): 1.0563554
• Log P: 1.9464431
• 摩尔折射率: 97.953 cm^3
• 极化性: 37.486984 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3