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

• ChemBase ID: 749360
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(C(=C)C)(C)C)CC2)N(C)C
• Canonical SMILES: CC(=C)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)(C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)21(3,4)20(27)26-12-9-16-17(13-26)23-18(24-19(16)25(5)6)15-7-10-22-11-8-15/h7-8,10-11H,1,9,12-13H2,2-6H3
• InChIKey: NOBTYVOTFKVRBH-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]-2,2,3-trimethylbut-3-en-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2,3-trimethylbut-3-en-1-one
• Synonyms: N,N-dimethyl-2-(4-pyridinyl)-7-(2,2,3-trimethyl-3-butenoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5737236
• LogD (pH = 7.4): 3.601157
• Log P: 3.6015174
• Molar Refractivity: 118.9494 cm^3
• Polarizability: 41.388687 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.13
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4