N-cyclopropyl-4-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-2-carboxamide

• ChemBase ID: 627912
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(c1cc(C(=O)NC2CC2)ncc1)C
• Canonical SMILES: CN(c1ccnc(c1)C(=O)NC1CC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-13-4-3-5-16-19(13)24-18(23-16)9-11-25(2)15-8-10-21-17(12-15)20(26)22-14-6-7-14/h3-5,8,10,12,14H,6-7,9,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WAAAAAOCKJCKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-4-{methyl[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.745726
• LogD (pH = 7.4): 2.586604
• Log P: 2.6236804
• Molar Refractivity: 101.7347 cm^3
• Polarizability: 39.320576 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.99
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6