5-methyl-N4-[5-(morpholin-4-yl)pentyl]pyrimidine-2,4-diamine

• ChemBase ID: 564787
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: n1c(c(cnc1N)C)NCCCCCN1CCOCC1
• Canonical SMILES: Nc1ncc(c(n1)NCCCCCN1CCOCC1)C
• InChI: InChI=1S/C14H25N5O/c1-12-11-17-14(15)18-13(12)16-5-3-2-4-6-19-7-9-20-10-8-19/h11H,2-10H2,1H3,(H3,15,16,17,18)
• InChIKey: OPGBSKLKHCPVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-[5-(morpholin-4-yl)pentyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-[5-(morpholin-4-yl)pentyl]pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-(5-morpholin-4-ylpentyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.648363
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1850858
• LogD (pH = 7.4): 0.60272115
• Log P: 1.3022877
• Molar Refractivity: 84.1218 cm^3
• Polarizability: 30.646189 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -0.95
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7