6-(2-aminoethyl)-2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 845654
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1[nH]ncc1)C
• InChI: InChI=1S/C18H22N6O/c1-24(12-16-6-8-20-23-16)11-13-3-2-4-14(9-13)18-21-15(5-7-19)10-17(25)22-18/h2-4,6,8-10H,5,7,11-12,19H2,1H3,(H,20,23)(H,21,22,25)
• InChIKey: CIOMDBVUZWRJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.970882
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.439332
• LogD (pH = 7.4): -1.9958513
• Log P: -0.51788175
• Molar Refractivity: 100.6261 cm^3
• Polarizability: 37.301865 Å^3
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.2
• LOG S: -2.81
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 7