2-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 718890
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)c2ncccc2C#N)c2c(n1)cccc2
• InChI: InChI=1S/C20H21N7/c21-8-7-18-24-17-6-2-1-5-16(17)20(25-18)27-12-10-26(11-13-27)19-15(14-22)4-3-9-23-19/h1-6,9H,7-8,10-13,21H2
• InChIKey: BHICMIVWCWFGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.024571896
• LogD (pH = 7.4): 1.123437
• Log P: 3.1225994
• Molar Refractivity: 106.6529 cm^3
• Polarizability: 40.63098 Å^3
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.18
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 4