N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 364254
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H18N4O3/c26-21(16-10-23-20(24-11-16)15-2-1-7-22-9-15)25(17-4-5-17)12-14-3-6-18-19(8-14)28-13-27-18/h1-3,6-11,17H,4-5,12-13H2
• InChIKey: JVXFREXOYKJFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2535515
• LogD (pH = 7.4): 2.2617593
• Log P: 2.2618651
• Molar Refractivity: 112.439 cm^3
• Polarizability: 39.455204 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.46
• LOG S: -3.18
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 5