5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 685779
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2nc(sc2)C)C)cc1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H22N4OS/c1-12-13(2)20-18(22-19(12)24)16-7-5-15(6-8-16)9-23(4)10-17-11-25-14(3)21-17/h5-8,11H,9-10H2,1-4H3,(H,20,22,24)
• InChIKey: KPZHNECQWVMPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.029462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2423139
• LogD (pH = 7.4): 2.38314
• Log P: 2.4719129
• Molar Refractivity: 102.4786 cm^3
• Polarizability: 38.500393 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.67
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5