N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 510462
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: n1c(nc(c2c1CCC2)C)CCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)c2cccnc2)nc2c1CCC2
• InChI: InChI=1S/C19H20N6/c1-13-15-5-2-6-17(15)24-18(23-13)8-11-22-19-21-10-7-16(25-19)14-4-3-9-20-12-14/h3-4,7,9-10,12H,2,5-6,8,11H2,1H3,(H,21,22,25)
• InChIKey: VORCLCCLIQCDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4986715
• LogD (pH = 7.4): 2.5294666
• Log P: 2.5298693
• Molar Refractivity: 98.0053 cm^3
• Polarizability: 37.55459 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -4.33
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5