2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 783952
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc(sc1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N5OS/c1-14-23-17(13-26-14)19(25)22-12-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: FMDCZKWFMZTOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.58

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.571241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2850072
• LogD (pH = 7.4): 2.2194505
• Log P: 2.2498574
• Molar Refractivity: 103.1409 cm^3
• Polarizability: 38.53876 Å^3
• Polar Surface Area: 71.01 Å^2