6-(morpholin-4-yl)-N4-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 497334
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: n1c(cc(nc1N)NCC=C)N1CCOCC1
• Canonical SMILES: C=CCNc1nc(N)nc(c1)N1CCOCC1
• InChI: InChI=1S/C11H17N5O/c1-2-3-13-9-8-10(15-11(12)14-9)16-4-6-17-7-5-16/h2,8H,1,3-7H2,(H3,12,13,14,15)
• InChIKey: JDZMXZUKYJJUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-N4-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(morpholin-4-yl)-N4-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-allyl-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.044022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16662653
• LogD (pH = 7.4): 1.053063
• Log P: 1.1820819
• Molar Refractivity: 70.8553 cm^3
• Polarizability: 24.580675 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -2.47
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4