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

• ChemBase ID: 720414
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CN1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)CN1CCCC1
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-16-7-11-26(18(27)14-25-9-3-4-10-25)13-17(16)22-19(23-20)15-6-5-8-21-12-15/h5-6,8,12H,3-4,7,9-11,13-14H2,1-2H3
• InChIKey: QWFAKXHSRJTTOI-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: N,N-dimethyl-2-pyridin-3-yl-7-(pyrrolidin-1-ylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.57097214
• LogD (pH = 7.4): 1.1739377
• Log P: 1.6945671
• Molar Refractivity: 117.2899 cm^3
• Polarizability: 40.58378 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.14
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4