[7-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 612699
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c12c(c3cc(C4CC4)ncn3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H17N3O/c17-8-12-6-11-2-1-3-13(16(11)20-12)15-7-14(10-4-5-10)18-9-19-15/h1-3,7,9-10,12H,4-6,8,17H2
• InChIKey: VJWDGHHKAZXQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82663304
• LogD (pH = 7.4): 0.25881577
• Log P: 2.138978
• Molar Refractivity: 76.87 cm^3
• Polarizability: 31.15207 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -1.19
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3