N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 713570
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: n1c(nccc1c1ncccc1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H18N4O/c1-2-9-20-16(5-1)17-8-10-21-19(23-17)22-13-14-6-7-18-15(12-14)4-3-11-24-18/h1-2,5-10,12H,3-4,11,13H2,(H,21,22,23)
• InChIKey: RAVFEGZHPVTMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4515965
• LogD (pH = 7.4): 3.4537842
• Log P: 3.4538121
• Molar Refractivity: 94.0838 cm^3
• Polarizability: 36.58658 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.44
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4