3-methyl-1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 513592
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1CC(O)(CCC1)C
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2N1CCCC(C1)(C)O
• InChI: InChI=1S/C19H23N5O2/c1-19(26)6-3-8-24(12-19)17-15-5-9-23(11-16(15)21-13-22-17)18(25)14-4-2-7-20-10-14/h2,4,7,10,13,26H,3,5-6,8-9,11-12H2,1H3
• InChIKey: XLEPIKHWPQLNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 3-methyl-1-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 3-methyl-1-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.712092
• LogD (pH = 7.4): 0.7341434
• Log P: 0.73442954
• Molar Refractivity: 99.721 cm^3
• Polarizability: 36.95631 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -2.21
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2