1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 708163
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)Cc1cc(O)ccc1)CC2)N(C)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-26(2)22-18-8-10-27(20(29)12-15-5-3-7-17(28)11-15)14-19(18)24-21(25-22)16-6-4-9-23-13-16/h3-7,9,11,13,28H,8,10,12,14H2,1-2H3
• InChIKey: HPTJFJLRROLUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-{2-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9336357
• LogD (pH = 7.4): 2.9515674
• Log P: 2.955797
• Molar Refractivity: 123.0227 cm^3
• Polarizability: 42.615654 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -2.94
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4