N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 584567
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-13-11-15(25)23-18(22-13)21-8-7-20-17(26)16(24-9-2-3-10-24)14-5-4-6-19-12-14/h4-6,11-12,16H,2-3,7-10H2,1H3,(H,20,26)(H2,21,22,23,25)
• InChIKey: CKIONJZLKAHRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108255
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.053395
• LogD (pH = 7.4): -0.5153028
• Log P: -0.37063998
• Molar Refractivity: 99.3068 cm^3
• Polarizability: 37.492657 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.33
• LOG S: -1.53
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7