N-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase ID: 471164
• Molecular Formular: C10H17N5O
• Molecular Mass: 223.27488
• Monoisotopic Mass: 223.14331019
• SMILES: n1c(cc(nc1C)CN)NCCNC(=O)C
• Canonical SMILES: NCc1cc(NCCNC(=O)C)nc(n1)C
• InChI: InChI=1S/C10H17N5O/c1-7-14-9(6-11)5-10(15-7)13-4-3-12-8(2)16/h5H,3-4,6,11H2,1-2H3,(H,12,16)(H,13,14,15)
• InChIKey: LTAQBSPQUHGVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)acetamide
• Synonyms: N-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.677053
• LogD (pH = 7.4): -1.9925351
• Log P: -0.8926972
• Molar Refractivity: 63.1988 cm^3
• Polarizability: 23.397232 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.57
• LOG S: -0.8
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5