N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 465290
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1c(nccc1c1ncccc1)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNc1nccc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H27N5/c1-3-24(2)19(11-6-4-7-12-19)15-22-18-21-14-10-17(23-18)16-9-5-8-13-20-16/h5,8-10,13-14H,3-4,6-7,11-12,15H2,1-2H3,(H,21,22,23)
• InChIKey: JJPSKXJWXDMHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04675438
• LogD (pH = 7.4): 1.0119027
• Log P: 3.501045
• Molar Refractivity: 98.7689 cm^3
• Polarizability: 38.994583 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: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.49
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6