N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 564123
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N8O2/c1-10-8-14(25)21-16(20-10)19-7-6-18-15(26)13-9-24(23-22-13)12-4-2-11(17)3-5-12/h8-9,11-12H,2-7,17H2,1H3,(H,18,26)(H2,19,20,21,25)/t11-,12+
• InChIKey: LTZYQRKFRPHRKL-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.081902
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.7276897
• LogD (pH = 7.4): -3.0504603
• Log P: -1.5422208
• Molar Refractivity: 108.0359 cm^3
• Polarizability: 35.953354 Å^3
• Polar Surface Area: 139.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.76
• LOG S: -1.64
• Polar Surface Area: 143.61 Å^2
• Rotatable Bonds: 6