6-(methoxymethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 790910
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(oc2c1ccc(c2)C)CCCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C17H20N4O2/c1-12-5-6-14-15(8-12)23-17(21-14)4-3-7-18-16-9-13(10-22-2)19-11-20-16/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,19,20)
• InChIKey: BYWQVVNVAIPCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2410269
• LogD (pH = 7.4): 2.257362
• Log P: 2.2575743
• Molar Refractivity: 89.3748 cm^3
• Polarizability: 34.341827 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -3.46
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7