5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

• ChemBase ID: 359513
• Molecular Formular: C16H16Cl2N4O2
• Molecular Mass: 367.22984
• Monoisotopic Mass: 366.06503113
• SMILES: c1(C(=O)N2CC(CC2)CN)c(nc(nc1)c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H16Cl2N4O2/c17-11-3-10(4-12(18)5-11)14-20-7-13(15(23)21-14)16(24)22-2-1-9(6-19)8-22/h3-5,7,9H,1-2,6,8,19H2,(H,20,21,23)
• InChIKey: QNCOTQRJALPXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• Synonyms: 5-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}-2-(3,5-dichlorophenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.23
• Polar Surface Area: 92.34 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.815258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11609228
• LogD (pH = 7.4): 0.74994457
• Log P: 2.8040645
• Molar Refractivity: 104.4092 cm^3
• Polarizability: 36.066677 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3