2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase ID: 785270
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCC3)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-24-19(26)13(11-22-20(24)27)9-18(25)21-10-12-6-7-17-15(8-12)14-4-2-3-5-16(14)23-17/h6-8,11,23H,2-5,9-10H2,1H3,(H,21,25)(H,22,27)
• InChIKey: KIGRYAFIJXBTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• Synonyms: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559217
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3445752
• LogD (pH = 7.4): 1.3442814
• Log P: 1.3445789
• Molar Refractivity: 101.4212 cm^3
• Polarizability: 39.3933 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -3.98
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 4