2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 364734
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H21N5O/c1-3-15-17-8-11(9-18-15)16(22)21(2)10-14-12-6-4-5-7-13(12)19-20-14/h8-9H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: UJBBZPKHIOCDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7438521
• LogD (pH = 7.4): 1.7439747
• Log P: 1.7439762
• Molar Refractivity: 86.1369 cm^3
• Polarizability: 31.559849 Å^3
• Polar Surface Area: 74.77 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: 0.98
• LOG S: -2.22
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4