3-ethoxy-N-[(3R,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 430512
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: N1(c2nc(ccn2)NC)C[C@@H]([C@H](C1)NC(=O)CCOCC)C(C)C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccc(n1)NC
• InChI: InChI=1S/C17H29N5O2/c1-5-24-9-7-16(23)20-14-11-22(10-13(14)12(2)3)17-19-8-6-15(18-4)21-17/h6,8,12-14H,5,7,9-11H2,1-4H3,(H,20,23)(H,18,19,21)/t13-,14+/m1/s1
• InChIKey: YXKZSPMJSJQAQR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-[(3R,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-ethoxy-N-[(3R,4S)-4-isopropyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
• Synonyms: 3-ethoxy-N-{(3R*,4S*)-4-isopropyl-1-[4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400872
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28350654
• LogD (pH = 7.4): 1.3506056
• Log P: 1.5044761
• Molar Refractivity: 97.0318 cm^3
• Polarizability: 35.943516 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.94
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8