2,2-dimethyl-3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

• ChemBase ID: 478690
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1)(C)C
• InChI: InChI=1S/C18H23N5O2/c1-18(2,11-24)10-20-16-14-5-7-23(9-15(14)21-12-22-16)17(25)13-4-3-6-19-8-13/h3-4,6,8,12,24H,5,7,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: KYZFJUYDIKSMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-3-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
• Synonyms: 2,2-dimethyl-3-{[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087977
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3561465
• LogD (pH = 7.4): 0.38428983
• Log P: 0.3846575
• Molar Refractivity: 97.2615 cm^3
• Polarizability: 35.84149 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.27
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5