N-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase ID: 818019
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(N2CC(N(C(=O)C)C)CC2)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C14H23N5O/c1-10-16-12(4-6-15)8-14(17-10)19-7-5-13(9-19)18(3)11(2)20/h8,13H,4-7,9,15H2,1-3H3
• InChIKey: DOWPQXSSHOSBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC Traditional name: N-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide
• Synonyms: N-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2067704
• LogD (pH = 7.4): -1.9998679
• Log P: 0.1397017
• Molar Refractivity: 79.5963 cm^3
• Polarizability: 29.947823 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.58
• LOG S: -1.18
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4