4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-2-amine

• ChemBase ID: 865579
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Cc1nc(C)ccc1c1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H25N5O/c1-13-5-6-15(14(2)21-13)16-7-8-20-19(22-16)23-17-11-25-12-18(17)24-9-3-4-10-24/h5-8,17-18H,3-4,9-12H2,1-2H3,(H,20,22,23)/t17-,18-/m0/s1
• InChIKey: XZPCFUDTNWDMPV-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.541657
• LogD (pH = 7.4): 0.7027688
• Log P: 1.6049188
• Molar Refractivity: 98.6274 cm^3
• Polarizability: 38.760487 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -3.1
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4