4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine

• ChemBase ID: 693195
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C18H29N7O/c1-23(2)8-4-9-25-12-7-20-17(25)14-5-10-24(11-6-14)15-13-16(26-3)22-18(19)21-15/h7,12-14H,4-6,8-11H2,1-3H3,(H2,19,21,22)
• InChIKey: XXCWKWJQAVUJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine
• Synonyms: 4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-6-methoxy-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.355608
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.079964
• LogD (pH = 7.4): -0.8838166
• Log P: 1.6154604
• Molar Refractivity: 105.8604 cm^3
• Polarizability: 38.80697 Å^3
• Polar Surface Area: 85.33 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: 1.45
• LOG S: -2.05
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 7