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

• ChemBase ID: 547460
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: [nH]1c(c(c2c1cccc2)CCNc1nc(c2cnccc2)ccn1)C
• Canonical SMILES: Cc1[nH]c2c(c1CCNc1nccc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C20H19N5/c1-14-16(17-6-2-3-7-19(17)24-14)8-11-22-20-23-12-9-18(25-20)15-5-4-10-21-13-15/h2-7,9-10,12-13,24H,8,11H2,1H3,(H,22,23,25)
• InChIKey: QIMAGHHFUKZHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3013473
• LogD (pH = 7.4): 3.3278134
• Log P: 3.3281605
• Molar Refractivity: 101.0732 cm^3
• Polarizability: 39.99878 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: 3.26
• LOG S: -4.86
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5