3-ethyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 603538
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ncccc4)ccn3)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-2-16-15(12-23-27-16)19(28)24-13-6-7-14(11-13)25-20-22-10-8-18(26-20)17-5-3-4-9-21-17/h3-5,8-10,12-14H,2,6-7,11H2,1H3,(H,23,27)(H,24,28)(H,22,25,26)/t13-,14-/m0/s1
• InChIKey: JPACSFJPCYFHMY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-ethyl-N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.651664
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9975551
• LogD (pH = 7.4): 1.9997
• Log P: 1.9999717
• Molar Refractivity: 107.8141 cm^3
• Polarizability: 41.059696 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.47
• LOG S: -3.21
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6