N4-methyl-6-(morpholin-4-yl)-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 325048
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1c(cc(nc1N)N(Cc1n[nH]c2c1CCCC2)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H25N7O/c1-23(11-14-12-4-2-3-5-13(12)21-22-14)15-10-16(20-17(18)19-15)24-6-8-25-9-7-24/h10H,2-9,11H2,1H3,(H,21,22)(H2,18,19,20)
• InChIKey: UYSPXZKIWFSDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-6-(morpholin-4-yl)-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-6-(morpholin-4-yl)-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-6-morpholin-4-yl-N~4~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410465
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1745663
• LogD (pH = 7.4): 2.3165262
• Log P: 2.4125748
• Molar Refractivity: 101.2189 cm^3
• Polarizability: 35.871166 Å^3
• Polar Surface Area: 96.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.52
• Polar Surface Area: 96.19 Å^2
• Rotatable Bonds: 4