4,6-dimethyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 606132
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5O2/c1-9-14(10(2)19-16(23)18-9)15(22)17-8-7-13-11-5-3-4-6-12(11)20-21-13/h9H,3-8H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)
• InChIKey: JGGYANLBNHZTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.680858
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.11663571
• LogD (pH = 7.4): 0.11682051
• Log P: 0.1168249
• Molar Refractivity: 88.762 cm^3
• Polarizability: 32.810043 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.3
• LOG S: -2.62
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 4