1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 771995
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)O)CN(CC2CCC2)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCN(CC(C1)C(=O)O)CC1CCC1
• InChI: InChI=1S/C15H23N5O2/c16-13-6-14(18-10-17-13)20-5-4-19(7-11-2-1-3-11)8-12(9-20)15(21)22/h6,10-12H,1-5,7-9H2,(H,21,22)(H2,16,17,18)
• InChIKey: PQMRMTBYPWURHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1904857
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5798435
• LogD (pH = 7.4): -1.5402979
• Log P: -1.4977528
• Molar Refractivity: 85.9123 cm^3
• Polarizability: 31.682398 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -4.42
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4