1-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 358839
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1(C(=O)N2CCN(C(=O)COC)CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H25N5O3/c1-12-13(10-17-16(18-12)19(2)3)15(23)21-7-5-6-20(8-9-21)14(22)11-24-4/h10H,5-9,11H2,1-4H3
• InChIKey: FXQWOKRFZQDQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 5-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824692
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7751896
• LogD (pH = 7.4): -0.77423215
• Log P: -0.77421993
• Molar Refractivity: 92.2003 cm^3
• Polarizability: 33.93895 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.19
• LOG S: -2.79
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4