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

• ChemBase ID: 730453
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(ncc(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cn1)N
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(nc1)N)Cc1ccncc1
• InChI: InChI=1S/C20H30N6O/c1-27-11-10-25-8-4-18(5-9-25)15-26(14-17-2-6-22-7-3-17)16-19-12-23-20(21)24-13-19/h2-3,6-7,12-13,18H,4-5,8-11,14-16H2,1H3,(H2,21,23,24)
• InChIKey: FQXAYOPLURYAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrimidin-2-amine
• Synonyms: 5-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580502
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.845743
• LogD (pH = 7.4): -1.5738394
• Log P: 0.78822434
• Molar Refractivity: 109.6797 cm^3
• Polarizability: 41.641315 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -0.89
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 8