N-({1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase ID: 352367
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1cncnc1)NCC1CN(Cc2cc(c(cc2C)C)C)CC1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(C1)CNC(=O)c1cncnc1)C
• InChI: InChI=1S/C20H26N4O/c1-14-6-16(3)18(7-15(14)2)12-24-5-4-17(11-24)8-23-20(25)19-9-21-13-22-10-19/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3,(H,23,25)
• InChIKey: LIMJYKDXSKDFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• Synonyms: N-{[1-(2,4,5-trimethylbenzyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.852495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84715927
• LogD (pH = 7.4): 0.59052944
• Log P: 2.473184
• Molar Refractivity: 102.0029 cm^3
• Polarizability: 38.107414 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.45
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5