N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 861473
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c1(n(cnn1)C)CN(c1ncc(C(=O)N2CCC(Cn3nccc3)CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1nncn1C)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N8O/c1-25(14-19-24-22-15-26(19)2)18-5-4-17(12-21-18)20(29)27-10-6-16(7-11-27)13-28-9-3-8-23-28/h3-5,8-9,12,15-16H,6-7,10-11,13-14H2,1-2H3
• InChIKey: CJPUXRFTJVGBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.31662834
• LogD (pH = 7.4): 0.39569056
• Log P: 0.39680445
• Molar Refractivity: 124.7647 cm^3
• Polarizability: 41.048264 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.15
• LOG S: -3.26
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6