5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine

• ChemBase ID: 856525
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: N1(C(=O)c2cnc(NCc3sc(cc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1ccc(s1)C
• InChI: InChI=1S/C21H30N4OS/c1-5-18-14-24(10-11-25(18)15(2)3)21(26)17-7-9-20(22-12-17)23-13-19-8-6-16(4)27-19/h6-9,12,15,18H,5,10-11,13-14H2,1-4H3,(H,22,23)
• InChIKey: RKTMDALHJSFSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine
• Synonyms: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[(5-methyl-2-thienyl)methyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.426266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5059732
• LogD (pH = 7.4): 3.326207
• Log P: 3.9636168
• Molar Refractivity: 113.9993 cm^3
• Polarizability: 42.619476 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -4.77
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4