N1,N1,2,2,3-pentamethyl-N3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide

• ChemBase ID: 367834
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1(C(C(C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)NCCNc1nc(C)cc(=O)[nH]1)N(C)C
• InChI: InChI=1S/C19H31N5O3/c1-12-11-14(25)23-17(22-12)21-10-9-20-16(27)19(4)8-7-13(18(19,2)3)15(26)24(5)6/h11,13H,7-10H2,1-6H3,(H,20,27)(H2,21,22,23,25)
• InChIKey: ZYRFFVOZHUONMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1,2,2,3-pentamethyl-N3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1,2,2,3-pentamethyl-N3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• Synonyms: N~3~,N~3~,1,2,2-pentamethyl-N~1~-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101951
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36997807
• LogD (pH = 7.4): 0.38337806
• Log P: 0.3912502
• Molar Refractivity: 104.1172 cm^3
• Polarizability: 39.554264 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -3.12
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6