(3E)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]hept-3-enoic acid

• ChemBase ID: 737671
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(N2CCN(C(C(=O)O)/C=C/CCC)CCC2)ncccn1
• Canonical SMILES: CCC/C=C/C(N1CCCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C16H24N4O2/c1-2-3-4-7-14(15(21)22)19-10-6-11-20(13-12-19)16-17-8-5-9-18-16/h4-5,7-9,14H,2-3,6,10-13H2,1H3,(H,21,22)/b7-4+
• InChIKey: MSFGVOZSYMVACK-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]hept-3-enoic acid
• IUPAC Traditional name: (3E)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]hept-3-enoic acid
• Synonyms: (3E)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.96899647
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28787732
• LogD (pH = 7.4): -0.30014384
• Log P: -0.2879807
• Molar Refractivity: 87.8805 cm^3
• Polarizability: 32.850758 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -6.55
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6