6-methyl-2-oxo-N-(prop-2-en-1-yl)-4-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 600775
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1ccncc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1=C(C)NC(=O)NC1c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-3-11-25(13-15-6-9-21-10-7-15)19(26)17-14(2)23-20(27)24-18(17)16-5-4-8-22-12-16/h3-10,12,18H,1,11,13H2,2H3,(H2,23,24,27)
• InChIKey: BNRRGHCILHQGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-N-(prop-2-en-1-yl)-4-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-2-oxo-N-(prop-2-en-1-yl)-6-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-allyl-6-methyl-2-oxo-4-pyridin-3-yl-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.008439217
• LogD (pH = 7.4): 0.16255106
• Log P: 0.16505462
• Molar Refractivity: 102.9933 cm^3
• Polarizability: 38.87725 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -1.23
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6