(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 663307
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-2-5-12-10-22(11-14(12)18)17(23)13-8-20-16(21-9-13)15-6-3-4-7-19-15/h3-4,6-9,12,14H,2,5,10-11,18H2,1H3/t12-,14-/m0/s1
• InChIKey: IPXMUISXOHVTPG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.851187
• LogD (pH = 7.4): -0.7115585
• Log P: 1.2835068
• Molar Refractivity: 98.6111 cm^3
• Polarizability: 34.452168 Å^3
• Polar Surface Area: 85.0 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: 0.23
• LOG S: -2.98
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 4