N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase ID: 623004
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)nc(nc(c1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(C)nc(n1)C)CC1CCCO1
• InChI: InChI=1S/C21H34N4O3/c1-16-13-20(23-17(2)22-16)21(26)25(15-19-5-4-11-28-19)14-18-6-8-24(9-7-18)10-12-27-3/h13,18-19H,4-12,14-15H2,1-3H3
• InChIKey: JYQKGPXVBKFHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2,6-dimethyl-N-(tetrahydro-2-furanylmethyl)-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.1053638
• LogD (pH = 7.4): -0.3905428
• Log P: 1.0515099
• Molar Refractivity: 110.0053 cm^3
• Polarizability: 42.158447 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.14
• LOG S: -1.64
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7