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

• ChemBase ID: 343127
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(ncnc1CN(C(=O)C(N1CCCC1)c1cnccc1)CC2)N(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)19-16-7-11-26(13-17(16)22-14-23-19)20(27)18(25-9-3-4-10-25)15-6-5-8-21-12-15/h5-6,8,12,14,18H,3-4,7,9-11,13H2,1-2H3
• InChIKey: SFRRYAGRRQRHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• Synonyms: N,N-dimethyl-7-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.81
• LOG S: -1.26
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 106.2367 cm^3
• Polarizability: 39.89556 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6866412
• LogD (pH = 7.4): 0.8330051
• Log P: 1.0579413