2-(pyridin-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 435880
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H19N5OS/c1-12(19-24-15-6-2-3-7-16(15)26-19)23-18(25)14-10-21-17(22-11-14)13-5-4-8-20-9-13/h4-5,8-12H,2-3,6-7H2,1H3,(H,23,25)
• InChIKey: NMEUWJSAHCHFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(pyridin-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(3-pyridinyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6426818
• LogD (pH = 7.4): 2.6512475
• Log P: 2.651359
• Molar Refractivity: 110.59 cm^3
• Polarizability: 38.29279 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.38
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4