N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-4-amine

• ChemBase ID: 550842
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: [C@H]1([C@H](Nc2ncncc2)CCN(C1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)Nc1ccncn1
• InChI: InChI=1S/C17H22N4/c1-21-10-8-16(20-17-7-9-18-13-19-17)15(12-21)11-14-5-3-2-4-6-14/h2-7,9,13,15-16H,8,10-12H2,1H3,(H,18,19,20)/t15-,16+/m0/s1
• InChIKey: LLKYYJJNWDFFGV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-4-amine
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.424028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1062433
• LogD (pH = 7.4): 0.7405919
• Log P: 2.2014735
• Molar Refractivity: 87.7931 cm^3
• Polarizability: 32.896725 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -2.12
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4