N-(pyridin-4-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase ID: 376855
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NCc2ccncc2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C22H27N5/c1-15-12-20-17(3)25-22(26-21(20)13-16(15)2)27-10-6-19(7-11-27)24-14-18-4-8-23-9-5-18/h4-5,8-9,12-13,19,24H,6-7,10-11,14H2,1-3H3
• InChIKey: IYUWONFWOVJNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• Synonyms: N-(4-pyridinylmethyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15721026
• LogD (pH = 7.4): 1.5233747
• Log P: 3.5206642
• Molar Refractivity: 110.4611 cm^3
• Polarizability: 43.06329 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -5.37
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4