2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}acetamide

• ChemBase ID: 599819
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3)N
• Canonical SMILES: O=C(Cc1nc(N)[nH]c(=O)c1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H25N5O2/c22-21-24-14(11-20(28)26-21)10-19(27)23-12-13-7-8-18-16(9-13)15-5-3-1-2-4-6-17(15)25-18/h7-9,11,25H,1-6,10,12H2,(H,23,27)(H3,22,24,26,28)
• InChIKey: RSYBWYSXCZGAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}acetamide
• Synonyms: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141194
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.0984042
• LogD (pH = 7.4): 2.1130207
• Log P: 2.1202517
• Molar Refractivity: 109.1367 cm^3
• Polarizability: 41.886646 Å^3
• Polar Surface Area: 112.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.86
• LOG S: -4.41
• Polar Surface Area: 116.66 Å^2
• Rotatable Bonds: 4