4-{4-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 398691
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(N2CCC(NCc3cc4c(OCCC4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H27N5O/c1-14-11-19(24-20(21)23-14)25-8-6-17(7-9-25)22-13-15-4-5-18-16(12-15)3-2-10-26-18/h4-5,11-12,17,22H,2-3,6-10,13H2,1H3,(H2,21,23,24)
• InChIKey: BEWYHSCKUVHMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.022633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6091533
• LogD (pH = 7.4): -0.52055645
• Log P: 2.4284842
• Molar Refractivity: 105.8451 cm^3
• Polarizability: 39.409325 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -3.34