1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 684015
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H25N5O/c17-14-10-21(9-13(14)11-1-2-11)16-18-6-3-15(19-16)20-7-4-12(22)5-8-20/h3,6,11-14,22H,1-2,4-5,7-10,17H2/t13-,14+/m1/s1
• InChIKey: JAITXIDLDGPOHJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177717
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4797943
• LogD (pH = 7.4): -1.606557
• Log P: 0.7555298
• Molar Refractivity: 87.8435 cm^3
• Polarizability: 32.878036 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -1.41
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3