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

• ChemBase ID: 603741
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(O)COCC)CC1
• Canonical SMILES: CCOCC(CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1)O
• InChI: InChI=1S/C18H23N5O3/c1-2-26-11-14(24)9-20-17-15-5-7-23(10-16(15)21-12-22-17)18(25)13-4-3-6-19-8-13/h3-4,6,8,12,14,24H,2,5,7,9-11H2,1H3,(H,20,21,22)
• InChIKey: SJYXEAYOSQTXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090691
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.30495018
• LogD (pH = 7.4): -0.27773315
• Log P: -0.27737787
• Molar Refractivity: 99.0991 cm^3
• Polarizability: 36.5608 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -2.53
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 7