N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 774412
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(cc(ncn1)NC1CN(C2Cc3c(C2)cccc3)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-2-5-18-13-20(12-17(18)4-1)27-7-3-6-19(15-27)25-21-14-22(24-16-23-21)26-8-10-28-11-9-26/h1-2,4-5,14,16,19-20H,3,6-13,15H2,(H,23,24,25)
• InChIKey: HDJRTOQXHWKPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-(4-morpholinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.081425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8845267
• LogD (pH = 7.4): 1.4610778
• Log P: 3.197971
• Molar Refractivity: 114.6239 cm^3
• Polarizability: 42.37802 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -4.18
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4