2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 449901
• Molecular Formular: C17H27N7
• Molecular Mass: 329.44318
• Monoisotopic Mass: 329.2327939
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)nccc1N
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1nccc(n1)N)C
• InChI: InChI=1S/C17H27N7/c1-22(2)9-3-10-23-13-8-19-16(23)14-5-11-24(12-6-14)17-20-7-4-15(18)21-17/h4,7-8,13-14H,3,5-6,9-12H2,1-2H3,(H2,18,20,21)
• InChIKey: MHOMEEJHPYWMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
• Synonyms: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.4566836
• LogD (pH = 7.4): -1.3881699
• Log P: 1.1786741
• Molar Refractivity: 99.0837 cm^3
• Polarizability: 36.277832 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -2.02
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6