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

• ChemBase ID: 609898
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(N1CCCC1)C)c2)N1CCOCC1
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-15(24-7-3-4-8-24)14-21-19(26)16-5-6-18-17(13-16)22-20(23(18)2)25-9-11-27-12-10-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,21,26)
• InChIKey: QSMTYJTUZBXQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyrrolidin-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-2-(4-morpholinyl)-N-[2-(1-pyrrolidinyl)propyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.087155
• LogD (pH = 7.4): 0.78396237
• Log P: 1.9723068
• Molar Refractivity: 106.7956 cm^3
• Polarizability: 41.389282 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.72
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5