6-methyl-5-(morpholine-4-carbonyl)-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 358422
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1c(Cn2nccc2)cccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1Cn1cccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H23N5O3/c1-14-17(19(26)24-9-11-28-12-10-24)18(23-20(27)22-14)16-6-3-2-5-15(16)13-25-8-4-7-21-25/h2-8,18H,9-13H2,1H3,(H2,22,23,27)
• InChIKey: ZNZSCHMPMNXSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(morpholine-4-carbonyl)-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 4-methyl-5-(morpholine-4-carbonyl)-6-[2-(pyrazol-1-ylmethyl)phenyl]-3,6-dihydro-1H-pyrimidin-2-one
• Synonyms: 6-methyl-5-(morpholin-4-ylcarbonyl)-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.653321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07838522
• LogD (pH = 7.4): 0.078505546
• Log P: 0.07850925
• Molar Refractivity: 116.1223 cm^3
• Polarizability: 39.478004 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.63
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4