2-amino-6-(propan-2-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-4-carboxamide

• ChemBase ID: 656122
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(cc(n1)C(C)C)C(=O)NCCCc1ccncc1)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCCCc1ccncc1)C(C)C
• InChI: InChI=1S/C16H21N5O/c1-11(2)13-10-14(21-16(17)20-13)15(22)19-7-3-4-12-5-8-18-9-6-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,22)(H2,17,20,21)
• InChIKey: ZYJLHNBUICCIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propan-2-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-isopropyl-N-[3-(pyridin-4-yl)propyl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isopropyl-N-(3-pyridin-4-ylpropyl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8574713
• LogD (pH = 7.4): 1.9729352
• Log P: 1.9746851
• Molar Refractivity: 86.5764 cm^3
• Polarizability: 32.1878 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -1.81
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6