N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 519139
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(nc(cc(n1)C)NCCCc1nc(sc1)N)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCCc2csc(n2)N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H22N6OS/c1-11-9-13(17-4-2-3-12-10-23-14(16)19-12)20-15(18-11)21-5-7-22-8-6-21/h9-10H,2-8H2,1H3,(H2,16,19)(H,17,18,20)
• InChIKey: NCOHNCXEMFRMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methyl-2-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.95753
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.18663523
• LogD (pH = 7.4): 1.180445
• Log P: 1.6624064
• Molar Refractivity: 94.1971 cm^3
• Polarizability: 33.903458 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.45
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6