2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 340023
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C13H20N4O/c1-10-12(9-15-11(2)16-10)13(18)14-5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,14,18)
• InChIKey: QBGRKHOITDULFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.593759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4790256
• LogD (pH = 7.4): -0.6897322
• Log P: 0.14465103
• Molar Refractivity: 71.4734 cm^3
• Polarizability: 26.757483 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -1.9
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4