5-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 687441
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)N(C)C)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-14-8-9-18-19(22(29)28-10-6-7-15(28)2)11-20(26-21(18)16(14)3)17-12-24-23(25-13-17)27(4)5/h8-9,11-13,15H,6-7,10H2,1-5H3
• InChIKey: VCRBJXVFKWLZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{7,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinolin-2-yl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1740265
• LogD (pH = 7.4): 4.1744976
• Log P: 4.1745033
• Molar Refractivity: 116.6964 cm^3
• Polarizability: 45.811924 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -5.15
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3