N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 427869
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H21N3O/c1-9-13(8-16-10(2)17-9)15(19)18-14-7-6-11-4-3-5-12(11)14/h8,11-12,14H,3-7H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
• InChIKey: FTCAGCPFLAHYSN-OBJOEFQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: 2,4-dimethyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6833498
• LogD (pH = 7.4): 1.6836052
• Log P: 1.6836087
• Molar Refractivity: 74.1455 cm^3
• Polarizability: 28.18199 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -2.86
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2