N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 829270
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCCc1nc2c(o1)cc(cc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)23-19-21-10-14(11-22-19)18(25)20-8-4-5-17-24-15-7-6-13(3)9-16(15)26-17/h6-7,9-12H,4-5,8H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: MXMIPDKSACPOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2322683
• LogD (pH = 7.4): 2.2323523
• Log P: 2.2323534
• Molar Refractivity: 101.1049 cm^3
• Polarizability: 38.415943 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.77
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7