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

• ChemBase编号: 619391
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c12c(ncn(c1=O)C(c1nc3c([nH]1)ccc(c3)C)CC)sc1c2CCNC1
• Canonical SMILES: CCC(n1cnc2c(c1=O)c1CCNCc1s2)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H21N5OS/c1-3-15(18-23-13-5-4-11(2)8-14(13)24-18)25-10-22-19-17(20(25)26)12-6-7-21-9-16(12)27-19/h4-5,8,10,15,21H,3,6-7,9H2,1-2H3,(H,23,24)
• InChIKey: GJVBJJBHOZWBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-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-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-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: 11.65084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12606908
• LogD (pH = 7.4): 2.3915691
• Log P: 3.3141384
• 摩尔折射率: 107.3127 cm^3
• 极化性: 41.088337 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: 2.29
• LOG S: -3.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3