N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 332175
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H27N7O/c1-12-15-3-2-4-16(15)23-18(22-12)9-10-21-19(27)17-11-26(25-24-17)14-7-5-13(20)6-8-14/h11,13-14H,2-10,20H2,1H3,(H,21,27)/t13-,14+
• InChIKey: DMEFSCMIZLJOTH-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2098587
• LogD (pH = 7.4): -1.8272858
• Log P: 0.82026905
• Molar Refractivity: 113.7986 cm^3
• Polarizability: 38.78826 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5