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

• ChemBase ID: 522557
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1c(nccc1c1ncccc1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N5/c1-2-6-16-15(5-1)14(13-23-16)8-11-21-19-22-12-9-18(24-19)17-7-3-4-10-20-17/h1-7,9-10,12-13,23H,8,11H2,(H,21,22,24)
• InChIKey: YVMCXVBTYMUJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.426148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5120966
• LogD (pH = 7.4): 3.5144198
• Log P: 3.5144496
• Molar Refractivity: 95.5515 cm^3
• Polarizability: 38.240967 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.29
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5