2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 590539
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(cc(nc1C)C(C)C)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nc(NCC(c2cccnc2)N2CCOCC2)cc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-11-19(23-15(3)22-17)21-13-18(16-5-4-6-20-12-16)24-7-9-25-10-8-24/h4-6,11-12,14,18H,7-10,13H2,1-3H3,(H,21,22,23)
• InChIKey: JJWFPVGUJFOIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-isopropyl-2-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.84366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5123998
• LogD (pH = 7.4): 2.2755044
• Log P: 2.38513
• Molar Refractivity: 100.8664 cm^3
• Polarizability: 38.115242 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -1.6
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6