6-(2-aminoethyl)-N,2-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 584222
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(c1nc(nc(c1)CCN)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H22N6/c1-11-4-5-14-15(8-11)22-16(21-14)10-23(3)17-9-13(6-7-18)19-12(2)20-17/h4-5,8-9H,6-7,10,18H2,1-3H3,(H,21,22)
• InChIKey: SFSVCJQVWVRWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N,2-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N,2-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N,2-dimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0227419
• LogD (pH = 7.4): 0.43984792
• Log P: 2.584035
• Molar Refractivity: 92.6307 cm^3
• Polarizability: 35.93968 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -1.78
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5