4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 727917
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1c(N2CCC(CC2)NCCCc2nc3c(o2)cc(cc3)C)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC(CC1)NCCCc1oc2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H28N6O/c1-14-5-6-17-18(12-14)28-20(25-17)4-3-9-23-16-7-10-27(11-8-16)19-13-15(2)24-21(22)26-19/h5-6,12-13,16,23H,3-4,7-11H2,1-2H3,(H2,22,24,26)
• InChIKey: YSNMXCQXCJJLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5034764
• LogD (pH = 7.4): -0.70503414
• Log P: 2.5605798
• Molar Refractivity: 111.959 cm^3
• Polarizability: 42.883923 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -3.54
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 6