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

• ChemBase ID: 527997
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H19N5O2/c1-24(12-16-15-6-2-3-7-17(15)26-23-16)19(25)14-10-21-18(22-11-14)13-5-4-8-20-9-13/h4-5,8-11H,2-3,6-7,12H2,1H3
• InChIKey: JDFSHEFKCRPTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8523302
• LogD (pH = 7.4): 1.86054
• Log P: 1.8606459
• Molar Refractivity: 107.8944 cm^3
• Polarizability: 36.50942 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.78
• LOG S: -2.41
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4