N-(2-methoxyethyl)-1-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 452237
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C1)c1ccncc1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-24-18-4-3-15(11-17(18)23-20(24)22-9-10-27-2)19(26)25-12-16(13-25)14-5-7-21-8-6-14/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: UFFFMONLRZXDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-1-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1,3-benzodiazol-2-amine
• Synonyms: N-(2-methoxyethyl)-1-methyl-5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49431643
• LogD (pH = 7.4): 1.1573615
• Log P: 1.175115
• Molar Refractivity: 104.6985 cm^3
• Polarizability: 40.07672 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -1.69
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6