2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 537176
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nc(cc(n1)c1c(C(=O)N(C(C)C)C(C)C)cccc1)N)N1CCCC1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1cc(N)nc(n1)N1CCCC1)C(C)C)C
• InChI: InChI=1S/C21H29N5O/c1-14(2)26(15(3)4)20(27)17-10-6-5-9-16(17)18-13-19(22)24-21(23-18)25-11-7-8-12-25/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H2,22,23,24)
• InChIKey: RLFXCIXJDOYIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-diisopropylbenzamide
• Synonyms: 2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-N,N-diisopropylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2504783
• LogD (pH = 7.4): 3.8672745
• Log P: 3.8857284
• Molar Refractivity: 111.6226 cm^3
• Polarizability: 42.293747 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.36
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5