1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 536067
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1(C(=O)CNC)C[C@H](Nc2cc(C3CC3)ncn2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncnc(c1)C1CC1)C(=O)CNC
• InChI: InChI=1S/C17H27N5O/c1-3-4-13-9-22(17(23)8-18-2)10-15(13)21-16-7-14(12-5-6-12)19-11-20-16/h7,11-13,15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1
• InChIKey: XPEONHKEGNNZQL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone
• Synonyms: 6-cyclopropyl-N-{(3R*,4S*)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.737211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.237427
• LogD (pH = 7.4): -0.3327237
• Log P: 1.0987897
• Molar Refractivity: 91.8299 cm^3
• Polarizability: 34.815838 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: 1.97
• LOG S: -3.2
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7