(3S,5R)-1-(2-amino-6-methylpyrimidin-4-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 605450
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c(N2C[C@H](C(=O)NCc3ccncc3)C[C@@H](C2)C(=O)O)cc(nc1N)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1cc(C)nc(n1)N)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C18H22N6O3/c1-11-6-15(23-18(19)22-11)24-9-13(7-14(10-24)17(26)27)16(25)21-8-12-2-4-20-5-3-12/h2-6,13-14H,7-10H2,1H3,(H,21,25)(H,26,27)(H2,19,22,23)/t13-,14+/m1/s1
• InChIKey: AKCJNINNHNHNSC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-amino-6-methylpyrimidin-4-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-amino-6-methylpyrimidin-4-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(2-amino-6-methyl-4-pyrimidinyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.742646
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.001811
• LogD (pH = 7.4): -1.9840366
• Log P: -1.9366264
• Molar Refractivity: 100.1907 cm^3
• Polarizability: 37.0675 Å^3
• Polar Surface Area: 134.33 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: -0.77
• LOG S: -1.25
• Polar Surface Area: 134.33 Å^2
• Rotatable Bonds: 5