N-cyclopropyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 355958
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1C)C(C)C)NC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-10(2)15-19-8-13(11(3)20-15)17(24)22-7-6-18-9-14(22)16(23)21-12-4-5-12/h8,10,12,14,18H,4-7,9H2,1-3H3,(H,21,23)
• InChIKey: GXVYQLVLHBVHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.585899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3866037
• LogD (pH = 7.4): 0.021279514
• Log P: 0.18766363
• Molar Refractivity: 90.5268 cm^3
• Polarizability: 34.628075 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.22
• LOG S: -1.89
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4