5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-ethylpyrimidin-2-amine

• ChemBase ID: 335327
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H29N7O/c1-4-20-19-22-13-16(14-23-19)18(27)26-8-5-15(6-9-26)17-21-7-10-25(17)12-11-24(2)3/h7,10,13-15H,4-6,8-9,11-12H2,1-3H3,(H,20,22,23)
• InChIKey: FXPHEFKUOUDWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1235056
• LogD (pH = 7.4): -1.1584853
• Log P: 0.37271747
• Molar Refractivity: 108.59 cm^3
• Polarizability: 39.90764 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.59
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7