N-cyclopentyl-2-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 594850
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N(Cc1c(cc(cc1)OC)OC)C1CCCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)c1cnc(nc1)C1CC1)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-10-9-16(20(11-19)28-2)14-25(18-5-3-4-6-18)22(26)17-12-23-21(24-13-17)15-7-8-15/h9-13,15,18H,3-8,14H2,1-2H3
• InChIKey: MNUWOMSKYFWHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-cyclopentyl-2-cyclopropyl-N-(2,4-dimethoxybenzyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1286945
• LogD (pH = 7.4): 3.1287012
• Log P: 3.1287012
• Molar Refractivity: 107.5699 cm^3
• Polarizability: 41.046623 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -3.74
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7