6-amino-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one

• ChemBase ID: 472012
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCCCCN)CCC1)C)N1CCCC1
• Canonical SMILES: NCCCCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-16-22-18(14-19(23-16)24-11-5-6-12-24)17-8-7-13-25(15-17)20(26)9-3-2-4-10-21/h14,17H,2-13,15,21H2,1H3
• InChIKey: VMKXZSAXYFJFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one
• IUPAC Traditional name: 6-amino-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one
• Synonyms: (6-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-6-oxohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3586177
• LogD (pH = 7.4): -0.43233696
• Log P: 2.2385705
• Molar Refractivity: 106.0809 cm^3
• Polarizability: 40.337067 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.84
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 7