N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine

• ChemBase ID: 354937
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: N1(C[C@@H]([C@@H](Nc2ncnc(c2)C)C1)C1CC1)CC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N5O/c1-15-10-19(22-14-21-15)23-18-12-24(11-17(18)16-4-5-16)13-20(2,3)25-6-8-26-9-7-25/h10,14,16-18H,4-9,11-13H2,1-3H3,(H,21,22,23)/t17-,18+/m1/s1
• InChIKey: WVFCLSZUTYDVNP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}-6-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.837154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4214594
• LogD (pH = 7.4): -0.9395668
• Log P: 1.4596689
• Molar Refractivity: 106.3212 cm^3
• Polarizability: 40.620243 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -2.73
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6