3-[(3S,4R)-3-cyclopropyl-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]propan-1-ol

• ChemBase ID: 633972
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(c(C(C)C)cncn1)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCO
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)Nc1ncncc1C(C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)14-8-18-11-19-17(14)20-16-10-21(6-3-7-22)9-15(16)13-4-5-13/h8,11-13,15-16,22H,3-7,9-10H2,1-2H3,(H,18,19,20)/t15-,16+/m1/s1
• InChIKey: UQOIXZZFLYGRRV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-cyclopropyl-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3S,4R)-3-cyclopropyl-4-[(5-isopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propan-1-ol
• Synonyms: 3-{(3S*,4R*)-3-cyclopropyl-4-[(5-isopropyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8389901
• LogD (pH = 7.4): -0.1904215
• Log P: 1.4458698
• Molar Refractivity: 90.9276 cm^3
• Polarizability: 34.224525 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -1.95
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7