5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine

• ChemBase ID: 584310
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)NC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H29N7O/c1-20-19-22-12-16(13-23-19)18(27)26-9-4-6-15(14-26)17-21-7-11-25(17)10-5-8-24(2)3/h7,11-13,15H,4-6,8-10,14H2,1-3H3,(H,20,22,23)
• InChIKey: SGTBCIDQUKGVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• Synonyms: 5-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-N-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8515937
• LogD (pH = 7.4): -2.0380735
• Log P: 0.2317767
• Molar Refractivity: 108.5528 cm^3
• Polarizability: 39.907692 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: -1.0
• LOG S: -2.36
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7