1,3-dimethyl-5-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 669986
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(NCc2ccc3c(c2)n(C)c(=O)n3C)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-13-9-18(24-19(23-13)15-5-4-8-21-12-15)22-11-14-6-7-16-17(10-14)26(3)20(27)25(16)2/h4-10,12H,11H2,1-3H3,(H,22,23,24)
• InChIKey: UDRRYMJQINBNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dimethyl-5-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-{[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.07102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5318449
• LogD (pH = 7.4): 3.0399215
• Log P: 3.0523825
• Molar Refractivity: 115.8565 cm^3
• Polarizability: 39.361927 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.96
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4