2-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase ID: 525021
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C1CC1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H32N4O/c1-18-6-3-4-8-20(18)11-13-28-12-5-7-19(17-28)16-27(2)24(29)22-14-25-23(26-15-22)21-9-10-21/h3-4,6,8,14-15,19,21H,5,7,9-13,16-17H2,1-2H3
• InChIKey: IUMAHWGGUBIJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.115420364
• LogD (pH = 7.4): 1.632457
• Log P: 3.5264788
• Molar Refractivity: 118.1968 cm^3
• Polarizability: 44.751472 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -4.03
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7