N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 574473
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnc[nH]c1=O)CCc1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-25(10-7-15-6-2-3-8-21-15)17-14(5-4-9-22-17)11-23-18(26)16-12-20-13-24-19(16)27/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,23,26)(H,20,24,27)
• InChIKey: FBOYKXBHDGXUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154949
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48415792
• LogD (pH = 7.4): 0.443666
• Log P: 0.4807813
• Molar Refractivity: 101.4831 cm^3
• Polarizability: 37.951027 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -1.18
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 7