2-(5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 787680
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-19-17-13-3-2-4-14(13)20-18(21-17)24-7-5-11(6-8-24)15-9-12(22-23-15)10-16(25)26/h9,11H,2-8,10H2,1H3,(H,22,23)(H,25,26)(H,19,20,21)
• InChIKey: YJPOTMYXQSGDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: (5-{1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8960314
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.08182105
• LogD (pH = 7.4): -0.25482267
• Log P: 0.06376015
• Molar Refractivity: 101.4247 cm^3
• Polarizability: 36.34308 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.0
• LOG S: -3.97
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5