6-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 575107
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCCn1c(C)cccc1=O)C
• InChI: InChI=1S/C20H23N5O3/c1-13-6-3-8-16(26)25(13)11-5-10-22-19(27)17-14(2)23-20(28)24-18(17)15-7-4-9-21-12-15/h3-4,6-9,12,18H,5,10-11H2,1-2H3,(H,22,27)(H2,23,24,28)
• InChIKey: HTDUEKPKLYYQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-methyl-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.581431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0295228
• LogD (pH = 7.4): -0.96651065
• Log P: -0.9656265
• Molar Refractivity: 108.1357 cm^3
• Polarizability: 39.65472 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -2.19
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6