1-(2-{[2-(azepan-1-yl)ethyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 576109
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(nccc1N1CC(CC1)O)N(CCN1CCCCCC1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-20(12-13-21-9-4-2-3-5-10-21)17-18-8-6-16(19-17)22-11-7-15(23)14-22/h6,8,15,23H,2-5,7,9-14H2,1H3
• InChIKey: IHLHSMJZFBMAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(azepan-1-yl)ethyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(azepan-1-yl)ethyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-{2-[(2-azepan-1-ylethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8299055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5260826
• LogD (pH = 7.4): 0.43315503
• Log P: 2.110746
• Molar Refractivity: 95.46 cm^3
• Polarizability: 35.442543 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.82
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5