N-[1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 544852
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-13-16-12-15(27-2)4-5-17(16)24-18(13)19(26)25-10-6-14(7-11-25)23-20-21-8-3-9-22-20/h3-5,8-9,12,14,24H,6-7,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: QYCUNEKEPUEOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: N-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6804446
• LogD (pH = 7.4): 1.6836466
• Log P: 1.6836878
• Molar Refractivity: 105.7233 cm^3
• Polarizability: 40.073086 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.48
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4