2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 595332
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(C(=O)NCC2CN(CC2)CCOC)c(nc(nc1)N)C
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C14H23N5O2/c1-10-12(8-17-14(15)18-10)13(20)16-7-11-3-4-19(9-11)5-6-21-2/h8,11H,3-7,9H2,1-2H3,(H,16,20)(H2,15,17,18)
• InChIKey: KMLZHOXVLRJZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128563
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0123806
• LogD (pH = 7.4): -2.3775654
• Log P: -0.8572985
• Molar Refractivity: 82.5481 cm^3
• Polarizability: 30.535275 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.31
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6