2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 679513
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(CC(=O)N2CCN(C3CCCC3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-16(14(2)21-18(19)20-13)12-17(24)23-9-5-8-22(10-11-23)15-6-3-4-7-15/h15H,3-12H2,1-2H3,(H2,19,20,21)
• InChIKey: FLAAHYCDBFJWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethanone
• Synonyms: 5-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6850798
• LogD (pH = 7.4): -0.97246295
• Log P: 0.70227486
• Molar Refractivity: 96.8036 cm^3
• Polarizability: 36.581223 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.06
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3