N,6-dimethyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 689646
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(nc(cc1N(CC1OCCCC1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H22N4O/c1-13-10-16(21(2)12-15-7-3-4-9-22-15)20-17(19-13)14-6-5-8-18-11-14/h5-6,8,10-11,15H,3-4,7,9,12H2,1-2H3
• InChIKey: STLWOZPVPUTJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N,6-dimethyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: N,6-dimethyl-2-pyridin-3-yl-N-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4613965
• LogD (pH = 7.4): 2.9201894
• Log P: 2.9307597
• Molar Refractivity: 98.1658 cm^3
• Polarizability: 33.67339 Å^3
• Polar Surface Area: 51.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.71
• Polar Surface Area: 51.14 Å^2