4-(pyridin-3-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 732502
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: n1c(nccc1c1cnccc1)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N5/c1-2-9-20-17(6-1)8-4-14-26(20)15-5-12-23-21-24-13-10-19(25-21)18-7-3-11-22-16-18/h1-3,6-7,9-11,13,16H,4-5,8,12,14-15H2,(H,23,24,25)
• InChIKey: MYLDQELLFFDMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.718733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1527371
• LogD (pH = 7.4): 3.465339
• Log P: 3.4708846
• Molar Refractivity: 106.763 cm^3
• Polarizability: 40.755478 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -5.35
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6