N-[2-(1H-indol-3-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 726221
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: [nH]1cc(c2c1cccc2)CCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4O/c1-21-10-13-8-16(20-11-19-13)17-7-6-12-9-18-15-5-3-2-4-14(12)15/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,17,19,20)
• InChIKey: CDSZSTDIYQTWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.162546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1696882
• LogD (pH = 7.4): 2.1859052
• Log P: 2.186116
• Molar Refractivity: 84.7286 cm^3
• Polarizability: 32.458855 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -2.64
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6