N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 754375
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N[C@H]2[C@@H]3C[C@H](C2)CC3)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H25N5/c1-3-8-23-12(2)15(11-20-23)16-6-7-19-18(21-16)22-17-10-13-4-5-14(17)9-13/h6-7,11,13-14,17H,3-5,8-10H2,1-2H3,(H,19,21,22)/t13-,14+,17-/m1/s1
• InChIKey: KVBYLKMCZMYARA-JKIFEVAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2814527
• LogD (pH = 7.4): 3.2840614
• Log P: 3.2840948
• Molar Refractivity: 104.5832 cm^3
• Polarizability: 36.093746 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -4.66
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5