5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 443065
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N5O2/c1-5-21-20-22-10-15(11-23-20)19(26)25-12-17(18(13-25)24(2)3)14-6-8-16(27-4)9-7-14/h6-11,17-18H,5,12-13H2,1-4H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: FLXSKRCMIBFCBT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5991256
• LogD (pH = 7.4): 0.15177172
• Log P: 1.2784027
• Molar Refractivity: 108.0428 cm^3
• Polarizability: 40.157246 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.44
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6