2-(5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 532944
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(CC(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(nc1C)N)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H24N6O3/c1-10-14(11(2)21-18(19)20-10)9-16(25)24-5-3-12(4-6-24)15-7-13(22-23-15)8-17(26)27/h7,12H,3-6,8-9H2,1-2H3,(H,22,23)(H,26,27)(H2,19,20,21)
• InChIKey: UHYAEIUGWXTIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: (5-{1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0288124
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.707742
• LogD (pH = 7.4): -3.2236135
• Log P: -1.4704835
• Molar Refractivity: 100.838 cm^3
• Polarizability: 37.25129 Å^3
• Polar Surface Area: 138.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.15
• LOG S: -3.1
• Polar Surface Area: 138.09 Å^2
• Rotatable Bonds: 5