1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pent-2-yn-1-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 719986
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)O)CN(CC1)CC#CCC
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)C(=O)O)CC#CCC
• InChI: InChI=1S/C17H25N5O3/c1-2-3-4-6-21-7-8-22(12-14(11-21)17(24)25)16-10-15(18-5-9-23)19-13-20-16/h10,13-14,23H,2,5-9,11-12H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: DMVMTJABAVSXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pent-2-yn-1-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pent-2-yn-1-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-pent-2-yn-1-yl-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0573766
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.7148468
• LogD (pH = 7.4): -1.6597272
• Log P: -1.718915
• Molar Refractivity: 98.837 cm^3
• Polarizability: 35.632236 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.77
• LOG S: -5.32
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 8