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

• ChemBase ID: 724511
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(CCn2c(ncc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-14-15(2)22-19(23-20(14)26)18-7-5-6-17(12-18)13-24(4)10-11-25-9-8-21-16(25)3/h5-9,12H,10-11,13H2,1-4H3,(H,22,23,26)
• InChIKey: OIZUPFOCQSDUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.151913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6312647
• LogD (pH = 7.4): 0.6560318
• Log P: 1.5435282
• Molar Refractivity: 105.1203 cm^3
• Polarizability: 39.310085 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.35
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6