1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase ID: 592983
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1c(C)nc(nc1C)N)NC1CC1
• InChI: InChI=1S/C16H24N6O2/c1-9-12(10(2)20-16(17)19-9)7-14(23)22-6-5-18-8-13(22)15(24)21-11-3-4-11/h11,13,18H,3-8H2,1-2H3,(H,21,24)(H2,17,19,20)
• InChIKey: JLVFBEIMMAKHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC Traditional name: 1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropylpiperazine-2-carboxamide
• Synonyms: 1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867497
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.26716
• LogD (pH = 7.4): -1.6925155
• Log P: -1.523197
• Molar Refractivity: 89.9903 cm^3
• Polarizability: 34.153202 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.85
• LOG S: -2.21
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4