2-(ethylamino)-N-[(4-hydroxyazepan-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 663648
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(C(=O)NCC2(CCNCCC2)O)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H23N5O2/c1-2-16-13-17-8-11(9-18-13)12(20)19-10-14(21)4-3-6-15-7-5-14/h8-9,15,21H,2-7,10H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: IXTCJWBGCRGYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(4-hydroxyazepan-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(4-hydroxyazepan-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[(4-hydroxy-4-azepanyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598376
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.1798224
• LogD (pH = 7.4): -3.330766
• Log P: -0.9727885
• Molar Refractivity: 82.5687 cm^3
• Polarizability: 30.539618 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.96
• LOG S: -1.83
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5