N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase ID: 830101
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1oc(cc1)COC)C
• Canonical SMILES: COCc1ccc(o1)CNc1nc(c(s1)c1ccn(n1)CC1CCCN(C1)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-15-20(19-8-10-26(24-19)13-16-5-4-9-25(2)12-16)29-21(23-15)22-11-17-6-7-18(28-17)14-27-3/h6-8,10,16H,4-5,9,11-14H2,1-3H3,(H,22,23)
• InChIKey: CTYFCYDZPWBRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• Synonyms: N-{[5-(methoxymethyl)-2-furyl]methyl}-4-methyl-5-{1-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8872913
• LogD (pH = 7.4): 0.43125007
• Log P: 2.48754
• Molar Refractivity: 127.5951 cm^3
• Polarizability: 45.0413 Å^3
• Polar Surface Area: 68.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -5.12
• Polar Surface Area: 68.35 Å^2
• Rotatable Bonds: 7