6-(2-aminoethyl)-2-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 364224
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: n1(ncnc1)c1ccc(CNc2nc(nc(c2)CCN)C)cc1
• Canonical SMILES: NCCc1cc(NCc2ccc(cc2)n2cncn2)nc(n1)C
• InChI: InChI=1S/C16H19N7/c1-12-21-14(6-7-17)8-16(22-12)19-9-13-2-4-15(5-3-13)23-11-18-10-20-23/h2-5,8,10-11H,6-7,9,17H2,1H3,(H,19,21,22)
• InChIKey: HQCRZGSXOSVGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-2-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-2-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.343315
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1998417
• LogD (pH = 7.4): -0.95730084
• Log P: 1.1839855
• Molar Refractivity: 92.653 cm^3
• Polarizability: 34.194324 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -1.05
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6