2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 453292
• Molecular Formular: C22H21N7
• Molecular Mass: 383.44904
• Monoisotopic Mass: 383.18584371
• SMILES: n1(c2ncccn2)c(CNC2c3c(nc(nc3)c3cnccc3)CCC2)ccc1
• Canonical SMILES: c1ccc(cn1)c1ncc2c(n1)CCCC2NCc1cccn1c1ncccn1
• InChI: InChI=1S/C22H21N7/c1-7-19(26-14-17-6-3-12-29(17)22-24-10-4-11-25-22)18-15-27-21(28-20(18)8-1)16-5-2-9-23-13-16/h2-6,9-13,15,19,26H,1,7-8,14H2
• InChIKey: REFAJXLMMFLSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: 2-(3-pyridinyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0931251
• LogD (pH = 7.4): 1.8552692
• Log P: 2.717012
• Molar Refractivity: 131.8353 cm^3
• Polarizability: 42.971382 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.69
• LOG S: -3.95
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5