5-(4-aminoazepane-1-carbonyl)-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 829496
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(N)CCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCCC(CC1)N
• InChI: InChI=1S/C18H27N5O2/c1-22-16-6-5-13(12-15(16)21-18(22)20-8-11-25-2)17(24)23-9-3-4-14(19)7-10-23/h5-6,12,14H,3-4,7-11,19H2,1-2H3,(H,20,21)
• InChIKey: SWRVDJYMBFBUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminoazepane-1-carbonyl)-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(4-aminoazepane-1-carbonyl)-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 5-[(4-amino-1-azepanyl)carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9662838
• LogD (pH = 7.4): -1.872044
• Log P: 0.6197656
• Molar Refractivity: 99.474 cm^3
• Polarizability: 38.434666 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.85
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5