N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 784371
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C22H25N5/c1-27-14-11-19(18(16-27)15-17-7-3-2-4-8-17)25-22-24-13-10-21(26-22)20-9-5-6-12-23-20/h2-10,12-13,18-19H,11,14-16H2,1H3,(H,24,25,26)/t18-,19+/m0/s1
• InChIKey: NJWXDFJOQHXFEV-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42716086
• LogD (pH = 7.4): 2.1194165
• Log P: 3.4870555
• Molar Refractivity: 109.6609 cm^3
• Polarizability: 43.00972 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.91
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5