1-[(3S,4R)-3-cyclopropyl-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 795323
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1(C[C@@H]([C@@H](Nc2ncncc2CCC)C1)C1CC1)C(=O)CNC
• Canonical SMILES: CCCc1cncnc1N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CNC
• InChI: InChI=1S/C17H27N5O/c1-3-4-13-7-19-11-20-17(13)21-15-10-22(16(23)8-18-2)9-14(15)12-5-6-12/h7,11-12,14-15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: VDXDHTZKGYEXKH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-cyclopropyl-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-cyclopropyl-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(methylamino)ethanone
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(methylamino)acetyl]-3-pyrrolidinyl}-5-propyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.0803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1667392
• LogD (pH = 7.4): -0.45795402
• Log P: 0.9689065
• Molar Refractivity: 92.2278 cm^3
• Polarizability: 34.818134 Å^3
• Polar Surface Area: 70.15 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: 1.75
• LOG S: -3.01
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7