1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 772395
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C19H32N6O/c1-23-9-11-24(12-10-23)15-19(5-6-19)14-21-18-20-7-4-17(22-18)25-8-2-3-16(26)13-25/h4,7,16,26H,2-3,5-6,8-15H2,1H3,(H,20,21,22)
• InChIKey: WGNIDNJJIFLUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813711
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.768324
• LogD (pH = 7.4): 0.011703207
• Log P: 1.1129366
• Molar Refractivity: 106.9994 cm^3
• Polarizability: 39.924957 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -1.81
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6