N-[2-(dimethylamino)ethyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 524650
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)13-9-20-18-5-4-17(14-21-18)19(26)24-11-6-16(7-12-24)15-25-10-3-8-22-25/h3-5,8,10,14,16H,6-7,9,11-13,15H2,1-2H3,(H,20,21)
• InChIKey: QERPNFWWTIRZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N,N-dimethyl-N'-(5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2389576
• LogD (pH = 7.4): -0.53993136
• Log P: 0.8377893
• Molar Refractivity: 116.5417 cm^3
• Polarizability: 38.940647 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.32
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7