N-benzyl-N-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase ID: 846549
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: c1(N(Cc2ccccc2)C)c(CNCc2cnccc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C20H22N4/c1-24(16-17-7-3-2-4-8-17)20-19(10-6-12-23-20)15-22-14-18-9-5-11-21-13-18/h2-13,22H,14-16H2,1H3
• InChIKey: BRVWXYIBNKLUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}pyridin-2-amine
• Synonyms: N-benzyl-N-methyl-3-{[(3-pyridinylmethyl)amino]methyl}-2-pyridinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.17
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.750786
• LogD (pH = 7.4): 2.5265393
• Log P: 3.2476974
• Molar Refractivity: 98.9595 cm^3
• Polarizability: 37.789078 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4