N,4-dimethyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 529097
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4OS/c1-14-18(26-20(21-2)22-14)19(25)23-11-8-17(9-12-23)24-10-7-15-5-3-4-6-16(15)13-24/h3-6,17H,7-13H2,1-2H3,(H,21,22)
• InChIKey: OYRKCCDGORAMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.9898778
• LogD (pH = 7.4): 0.6585021
• Log P: 2.1420364
• Molar Refractivity: 107.5542 cm^3
• Polarizability: 40.002403 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.841667
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -3.27
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1