2-(pyridin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 454762
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(ncc(C(=O)NCCN2c3c(CCC2)cccc3)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(18-14-24-20(25-15-18)17-6-3-9-22-13-17)23-10-12-26-11-4-7-16-5-1-2-8-19(16)26/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,23,27)
• InChIKey: YXZWNNPGTSCWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5716689
• LogD (pH = 7.4): 2.626084
• Log P: 2.626813
• Molar Refractivity: 116.3798 cm^3
• Polarizability: 39.895393 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.85
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5