N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 749747
• 分子式: C18H23N7O2S
• 平均质量: 401.48592
• 单一同位素质量: 401.16339401
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCc1sc(nn1)N)c2)N1CCOCC1
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H23N7O2S/c1-24-14-5-4-12(11-13(14)21-18(24)25-7-9-27-10-8-25)16(26)20-6-2-3-15-22-23-17(19)28-15/h4-5,11H,2-3,6-10H2,1H3,(H2,19,23)(H,20,26)
• InChIKey: UBMIMIRLXSDNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.059389
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9275971
• LogD (pH = 7.4): 1.082552
• Log P: 1.0849735
• 摩尔折射率: 109.7156 cm^3
• 极化性: 40.912876 Å^3
• 极化表面积: 111.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.5
• 极化表面积: 111.19 Å^2