6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 776234
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(nc(cc(n1)c1c2c(n(cc2)C)ncc1)N)N1CCCC1
• Canonical SMILES: Nc1nc(nc(c1)c1ccnc2c1ccn2C)N1CCCC1
• InChI: InChI=1S/C16H18N6/c1-21-9-5-12-11(4-6-18-15(12)21)13-10-14(17)20-16(19-13)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8H2,1H3,(H2,17,19,20)
• InChIKey: DFYCTHQUCMZHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1-pyrrolidinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5744874
• LogD (pH = 7.4): 2.46957
• Log P: 2.5131977
• Molar Refractivity: 88.1949 cm^3
• Polarizability: 33.8298 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.19
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2