N-methyl-4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 493725
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2nc(sc2)NC)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H19N5OS/c1-18-17-20-12(10-24-17)16(23)22-9-5-8-14(22)15-19-11-6-3-4-7-13(11)21(15)2/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,18,20)
• InChIKey: WGCKKDAPTHXDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.206417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3184106
• LogD (pH = 7.4): 2.3971267
• Log P: 2.398237
• Molar Refractivity: 94.4664 cm^3
• Polarizability: 36.231915 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -2.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3