2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 575112
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H18N4OS/c24-19(23-11-15-12-25-17-6-2-1-5-16(15)17)14-9-21-18(22-10-14)13-4-3-7-20-8-13/h3-4,7-10,12H,1-2,5-6,11H2,(H,23,24)
• InChIKey: UDNURUSVBQSJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(3-pyridinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1758306
• LogD (pH = 7.4): 3.1840441
• Log P: 3.184151
• Molar Refractivity: 109.0903 cm^3
• Polarizability: 37.314816 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.6
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4