1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 762886
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(ncc(CN(C2CCN(CC2)C)Cc2cnccc2)cn1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H26N6/c1-27-11-7-20(8-12-27)28(16-18-5-4-9-23-13-18)17-19-14-25-22(26-15-19)21-6-2-3-10-24-21/h2-6,9-10,13-15,20H,7-8,11-12,16-17H2,1H3
• InChIKey: KULNAGNQFVHGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• Synonyms: 1-methyl-N-(3-pyridinylmethyl)-N-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9812177
• LogD (pH = 7.4): 0.32407537
• Log P: 2.0096262
• Molar Refractivity: 122.054 cm^3
• Polarizability: 43.70528 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.97
• LOG S: -1.3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6