3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 836054
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H19N7O2/c1-10-8-14(24)20-16(19-10)18-6-5-17-15(25)12-9-11(21-22-12)13-4-3-7-23(13)2/h3-4,7-9H,5-6H2,1-2H3,(H,17,25)(H,21,22)(H2,18,19,20,24)
• InChIKey: UOCSWJBHLNEUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.916872
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.023645654
• LogD (pH = 7.4): 0.03866612
• Log P: 0.05107863
• Molar Refractivity: 94.6684 cm^3
• Polarizability: 35.401436 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.95
• LOG S: -2.19
• Polar Surface Area: 120.49 Å^2
• Rotatable Bonds: 6