N2-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 847415
• Molecular Formular: C21H31N7
• Molecular Mass: 381.51774
• Monoisotopic Mass: 381.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCNc1cnccc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCNc1cccnc1
• InChI: InChI=1S/C21H31N7/c1-17-15-20(26-21(25-17)28-11-2-3-12-28)27-13-6-18(7-14-27)23-9-10-24-19-5-4-8-22-16-19/h4-5,8,15-16,18,23-24H,2-3,6-7,9-14H2,1H3
• InChIKey: SZSJOUAGAMLKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Polarizability: 42.739098 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.393423
• LogD (pH = 7.4): -0.8440878
• Log P: 1.7768191
• Molar Refractivity: 116.2538 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.31