N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 652121
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H21N5O/c1-10(2)13-7-14(21(3)20-13)16(22)18-9-15-17-8-11-5-4-6-12(11)19-15/h7-8,10H,4-6,9H2,1-3H3,(H,18,22)
• InChIKey: AXJBPRGUMNHZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7358917
• LogD (pH = 7.4): 1.7359885
• Log P: 1.7359898
• Molar Refractivity: 95.8519 cm^3
• Polarizability: 31.483862 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.19
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4