N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase ID: 828896
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1cc2c3c([nH]c2cc1)CCCCC3
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C21H24N4O3/c26-19(8-10-25-11-9-20(27)24-21(25)28)22-13-14-6-7-18-16(12-14)15-4-2-1-3-5-17(15)23-18/h6-7,9,11-12,23H,1-5,8,10,13H2,(H,22,26)(H,24,27,28)
• InChIKey: PGUCJLUXNAYUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762031
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9842427
• LogD (pH = 7.4): 1.982405
• Log P: 1.9842662
• Molar Refractivity: 106.1827 cm^3
• Polarizability: 41.233482 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.81
• LOG S: -3.52
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 5