N,N,4-trimethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 838687
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H19N5O/c1-11-14(8-18-16(19-11)20(2)3)15(22)21-9-13(10-21)12-5-4-6-17-7-12/h4-8,13H,9-10H2,1-3H3
• InChIKey: TVKWCOGJHFTUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46422598
• LogD (pH = 7.4): 0.5486015
• Log P: 0.54981786
• Molar Refractivity: 85.8111 cm^3
• Polarizability: 31.459793 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -1.65
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3