1-{4-[(5-hydroxy-4,4-dimethylpentyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 476851
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1c(nc2c(c1NCCCC(CO)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: OCC(CCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(28)26-11-7-17-18(13-26)24-19(16-6-4-9-22-12-16)25-20(17)23-10-5-8-21(2,3)14-27/h4,6,9,12,27H,5,7-8,10-11,13-14H2,1-3H3,(H,23,24,25)
• InChIKey: BBIFEXANXIKTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-hydroxy-4,4-dimethylpentyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(5-hydroxy-4,4-dimethylpentyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 5-[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]-2,2-dimethylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.999702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8511517
• LogD (pH = 7.4): 1.874974
• Log P: 1.8752859
• Molar Refractivity: 121.3581 cm^3
• Polarizability: 42.24762 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.71
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 7