3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 669465
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2[nH]nc(c2)c2cccn2C)nc2c1CCCC2
• InChI: InChI=1S/C19H22N6O/c1-12-13-6-3-4-7-14(13)22-18(21-12)11-20-19(26)16-10-15(23-24-16)17-8-5-9-25(17)2/h5,8-10H,3-4,6-7,11H2,1-2H3,(H,20,26)(H,23,24)
• InChIKey: NMNMMKDXTZAGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1139896
• LogD (pH = 7.4): 2.1096904
• Log P: 2.114194
• Molar Refractivity: 100.3327 cm^3
• Polarizability: 38.27655 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: 1.5
• LOG S: -3.04
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4