1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 650253
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: C(=O)(N1CC(CN(c2nc(ccn2)NC)CC1)O)N1CCCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)C(=O)N1CCCC1
• InChI: InChI=1S/C15H24N6O2/c1-16-13-4-5-17-14(18-13)20-8-9-21(11-12(22)10-20)15(23)19-6-2-3-7-19/h4-5,12,22H,2-3,6-11H2,1H3,(H,16,17,18)
• InChIKey: SHBSNJUYVIMGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475451
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3449602
• LogD (pH = 7.4): -0.28083646
• Log P: -0.13291597
• Molar Refractivity: 89.8991 cm^3
• Polarizability: 32.637985 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.77
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 2