6-(propan-2-yloxy)-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 575869
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n1(c2c(CNc3nc(nc(c3)OC(C)C)N)cccn2)ncnc1
• Canonical SMILES: CC(Oc1cc(NCc2cccnc2n2cncn2)nc(n1)N)C
• InChI: InChI=1S/C15H18N8O/c1-10(2)24-13-6-12(21-15(16)22-13)19-7-11-4-3-5-18-14(11)23-9-17-8-20-23/h3-6,8-10H,7H2,1-2H3,(H3,16,19,21,22)
• InChIKey: PLDREQBZJZJMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.359842
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.32627887
• LogD (pH = 7.4): 1.5476741
• Log P: 1.6775575
• Molar Refractivity: 94.1251 cm^3
• Polarizability: 33.120075 Å^3
• Polar Surface Area: 116.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.9
• LOG S: -3.2
• Polar Surface Area: 116.66 Å^2
• Rotatable Bonds: 6