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

• ChemBase ID: 625598
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c1(nc(c2cnccc2)ccn1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N6/c1-2-10-22-18(5-1)15-26-12-7-17(8-13-26)24-20-23-11-6-19(25-20)16-4-3-9-21-14-16/h1-6,9-11,14,17H,7-8,12-13,15H2,(H,23,24,25)
• InChIKey: JJCNLOVXRDVKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: 4-(3-pyridinyl)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0011219758
• LogD (pH = 7.4): 1.4547055
• Log P: 1.6317816
• Molar Refractivity: 102.854 cm^3
• Polarizability: 40.304382 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -0.83
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5