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

• ChemBase ID: 526464
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-4-5-15-12-24(13-17(15)23(2)3)19(25)16-10-21-18(22-11-16)14-6-8-20-9-7-14/h6-11,15,17H,4-5,12-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: KFILHEZNOQIUPD-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-propyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-propyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-propyl-1-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6008058
• LogD (pH = 7.4): 0.036290936
• Log P: 1.6962503
• Molar Refractivity: 109.0524 cm^3
• Polarizability: 38.12874 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -2.08
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5