1-(6-aminopyrimidin-4-yl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 440553
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CN(c2cc(ncn2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1[nH]ccc1)c1ncnc(c1)N
• InChI: InChI=1S/C14H18N6O2/c15-12-6-13(18-9-17-12)19-4-5-20(8-10(21)7-19)14(22)11-2-1-3-16-11/h1-3,6,9-10,16,21H,4-5,7-8H2,(H2,15,17,18)
• InChIKey: XVBPWQODCAUGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680193
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7008903
• LogD (pH = 7.4): -0.38823158
• Log P: -0.18449293
• Molar Refractivity: 84.0689 cm^3
• Polarizability: 30.115194 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.68
• LOG S: -0.43
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 2