N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 849561
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2S/c25-20(17-10-22-19(23-11-17)16-3-6-21-7-4-16)24(12-15-5-9-27-14-15)13-18-2-1-8-26-18/h3-7,9-11,14,18H,1-2,8,12-13H2
• InChIKey: FJXXGWXUGRYRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-pyridin-4-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1912591
• LogD (pH = 7.4): 2.1931767
• Log P: 2.1932013
• Molar Refractivity: 114.8214 cm^3
• Polarizability: 40.01888 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -2.65
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6