N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-cyclopropylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine

• ChemBase ID: 358431
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: N1(C(=O)C2(CC2)N)C[C@@H]([C@H](C1)Nc1ncnc(c1)C)C1CC1
• Canonical SMILES: O=C(C1(N)CC1)N1C[C@@H]([C@H](C1)C1CC1)Nc1ncnc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-10-6-14(19-9-18-10)20-13-8-21(7-12(13)11-2-3-11)15(22)16(17)4-5-16/h6,9,11-13H,2-5,7-8,17H2,1H3,(H,18,19,20)/t12-,13+/m1/s1
• InChIKey: JCRZZAYBWVEEKX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-cyclopropylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-cyclopropylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• Synonyms: N-{(3R*,4S*)-1-[(1-aminocyclopropyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}-6-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.803684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2568867
• LogD (pH = 7.4): -0.9799775
• Log P: -0.04115073
• Molar Refractivity: 85.0525 cm^3
• Polarizability: 32.254383 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -2.96
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4