5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol

• ChemBase ID: 791600
• Molecular Formular: C17H18Cl2N4O2
• Molecular Mass: 381.25642
• Monoisotopic Mass: 380.0806812
• SMILES: c1(C(=O)N2CC(CC2)CN)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H18Cl2N4O2/c18-13-2-1-3-14(19)11(13)6-15-21-8-12(16(24)22-15)17(25)23-5-4-10(7-20)9-23/h1-3,8,10H,4-7,9,20H2,(H,21,22,24)
• InChIKey: JJYLIPZSEGSUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• Synonyms: 5-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15352415
• LogD (pH = 7.4): 0.71048224
• Log P: 2.7749238
• Molar Refractivity: 98.3444 cm^3
• Polarizability: 37.16723 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.9
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4