N-(1-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 756152
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC(Nc3ncccn3)CC1)CN(C(=O)c1occc1)C2
• Canonical SMILES: O=C(c1ccco1)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H25N5O2/c26-19(18-3-1-10-27-18)25-12-16-15(17(16)13-25)11-24-8-4-14(5-9-24)23-20-21-6-2-7-22-20/h1-3,6-7,10,14-17H,4-5,8-9,11-13H2,(H,21,22,23)/t15-,16-,17+
• InChIKey: NBXWERRSFDGJMO-OSYLJGHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: N-(1-{[(1R*,5S*,6r)-3-(2-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0193658
• LogD (pH = 7.4): -1.4770775
• Log P: 0.23391044
• Molar Refractivity: 103.8539 cm^3
• Polarizability: 38.59684 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.78
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5