N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 552617
• Molecular Formular: C19H15N5O2S
• Molecular Mass: 377.4197
• Monoisotopic Mass: 377.09464575
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1nc2c(s1)cccc2)C)c1ccncc1
• InChI: InChI=1S/C19H15N5O2S/c1-24(11-16-22-14-4-2-3-5-15(14)27-16)19(26)13-10-21-17(23-18(13)25)12-6-8-20-9-7-12/h2-10H,11H2,1H3,(H,21,23,25)
• InChIKey: NAOYWOQSYUCDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3936634
• LogD (pH = 7.4): 3.3951797
• Log P: 3.3953815
• Molar Refractivity: 112.153 cm^3
• Polarizability: 39.936718 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -3.32
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 4