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

• ChemBase ID: 512402
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(=O)N1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c1-24(2)18-15-7-12-26(20(28)19(27)25-10-3-4-11-25)13-16(15)22-17(23-18)14-5-8-21-9-6-14/h5-6,8-9H,3-4,7,10-13H2,1-2H3
• InChIKey: UYNGZXJTRHKVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3253869
• LogD (pH = 7.4): 1.3527853
• Log P: 1.3531452
• Molar Refractivity: 117.2714 cm^3
• Polarizability: 40.27712 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.56
• LOG S: -2.81
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3