N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 742785
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(cc(ncn1)NC1CN(Cc2cc(OC)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-27-19-6-2-4-17(12-19)14-25-7-3-5-18(15-25)24-20-13-21(23-16-22-20)26-8-10-28-11-9-26/h2,4,6,12-13,16,18H,3,5,7-11,14-15H2,1H3,(H,22,23,24)
• InChIKey: JJOUACPKKXNFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-6-(4-morpholinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.081367
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7774773
• LogD (pH = 7.4): 1.7955167
• Log P: 2.651983
• Molar Refractivity: 113.3523 cm^3
• Polarizability: 42.095474 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -3.45
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 6