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

• ChemBase ID: 847352
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H23N5O/c1-14-7-6-10-26(14)20(27)17-11-19(24-18-9-5-4-8-16(17)18)15-12-22-21(23-13-15)25(2)3/h4-5,8-9,11-14H,6-7,10H2,1-3H3
• InChIKey: JYTCRLYPCBLRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1472702
• LogD (pH = 7.4): 3.1476557
• Log P: 3.1476605
• Molar Refractivity: 106.614 cm^3
• Polarizability: 42.281895 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: 2.69
• LOG S: -4.14
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3