6-(methoxymethyl)-2-[3-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 764989
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(CCCC2OCCC2)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CCCC1CCCO1)C
• InChI: InChI=1S/C21H29N3O3/c1-24(10-4-8-19-9-5-11-27-19)14-16-6-3-7-17(12-16)21-22-18(15-26-2)13-20(25)23-21/h3,6-7,12-13,19H,4-5,8-11,14-15H2,1-2H3,(H,22,23,25)
• InChIKey: MDIZBQXUXVGBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-[3-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(methoxymethyl)-2-[3-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(methoxymethyl)-2-[3-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7856045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2172147
• LogD (pH = 7.4): 0.24874833
• Log P: 1.4005953
• Molar Refractivity: 108.4416 cm^3
• Polarizability: 41.080566 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -3.02
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 9