N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 747398
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: N1(C(=O)c2cnc(NCC(CN(C)C)(C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C20H34N4O2/c1-20(2,15-23(3)4)14-22-18-9-8-17(11-21-18)19(25)24-10-6-7-16(12-24)13-26-5/h8-9,11,16H,6-7,10,12-15H2,1-5H3,(H,21,22)
• InChIKey: PGJMZIVIHVYWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N'-(5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)-N,N,2,2-tetramethylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8536472
• LogD (pH = 7.4): -0.37695196
• Log P: 1.6344244
• Molar Refractivity: 108.1187 cm^3
• Polarizability: 40.67347 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.99
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8