N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzamide

• ChemBase ID: 462831
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(nc2c(n1C)cccc2)CNc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-26-13-17(11-18(26)14-28)24-22(29)15-7-9-16(10-8-15)23-12-21-25-19-5-3-4-6-20(19)27(21)2/h3-10,17-18,23,28H,11-14H2,1-2H3,(H,24,29)/t17-,18+/m1/s1
• InChIKey: KQCXYWGKHCQHTC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}benzamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027882
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3312255
• LogD (pH = 7.4): 0.51731837
• Log P: 1.1644256
• Molar Refractivity: 114.5219 cm^3
• Polarizability: 44.27885 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.43
• LOG S: -3.29
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 6