4-(1H-imidazol-1-ylmethyl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

• ChemBase ID: 662667
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)(CC2)O)cn1)NCC1OCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)NCC1CCCO1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O2/c26-19(14-25-8-5-20-15-25)3-6-24(7-4-19)13-16-10-21-18(22-11-16)23-12-17-2-1-9-27-17/h5,8,10-11,15,17,26H,1-4,6-7,9,12-14H2,(H,21,22,23)
• InChIKey: ZVAGXPNUXSPKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100731
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7098105
• LogD (pH = 7.4): -0.73646796
• Log P: -0.28995937
• Molar Refractivity: 105.2139 cm^3
• Polarizability: 39.502712 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.23
• LOG S: -1.17
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7