2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 313595
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nc(nc(c1)C(C)C)N)C
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-10(2)12-8-13(22-17(19)21-12)16(25)20-9-11-5-6-14-15(7-11)24(4)18(26)23(14)3/h5-8,10H,9H2,1-4H3,(H,20,25)(H2,19,21,22)
• InChIKey: PNNKSYHOPRWLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7207876
• LogD (pH = 7.4): 1.7212836
• Log P: 1.72129
• Molar Refractivity: 99.5459 cm^3
• Polarizability: 36.543636 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.68
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 4