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

• ChemBase ID: 675189
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(ncc(C(=O)NCCN2CC(c3c(C)cccc3)CC2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-6-2-3-7-20(17)18-8-12-26(16-18)13-9-23-21(28)19-14-24-22(25-15-19)27-10-4-5-11-27/h2-3,6-7,14-15,18H,4-5,8-13,16H2,1H3,(H,23,28)
• InChIKey: FUDGIBFOXGSGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.011376288
• LogD (pH = 7.4): 1.7814692
• Log P: 2.7533193
• Molar Refractivity: 113.7809 cm^3
• Polarizability: 42.27868 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.36
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6