4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase ID: 366843
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C(C)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)Nc1ccnc(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)15-10-24(18(25)19(12-20)5-8-26-9-6-19)11-16(15)23-17-4-7-21-14(3)22-17/h4,7,13,15-16H,5-6,8-11H2,1-3H3,(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: WBUIKMHIFHQDOK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC Traditional name: 4-[(3S,4R)-3-isopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• Synonyms: 4-({(3S*,4R*)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}carbonyl)tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.920116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3767151
• LogD (pH = 7.4): 1.242937
• Log P: 1.2834936
• Molar Refractivity: 100.2251 cm^3
• Polarizability: 37.535675 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -3.13
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4