6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase ID: 680902
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C21H21ClN4O/c1-12(2)26(3)21(27)17-9-19(25-18-7-6-15(22)8-16(17)18)14-10-23-20(24-11-14)13-4-5-13/h6-13H,4-5H2,1-3H3
• InChIKey: PWVZZUMGEFMTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-isopropyl-N-methylquinoline-4-carboxamide
• Synonyms: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-isopropyl-N-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0414796
• LogD (pH = 7.4): 4.041516
• Log P: 4.0415163
• Molar Refractivity: 106.2754 cm^3
• Polarizability: 42.904625 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.63
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4