7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 314549
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cc(c(cc1)OC)C)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C23H25N5O2/c1-15-13-17(5-6-20(15)30-4)23(29)28-12-9-18-19(14-28)25-21(26-22(18)27(2)3)16-7-10-24-11-8-16/h5-8,10-11,13H,9,12,14H2,1-4H3
• InChIKey: XTGKTRBAABRLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4347434
• LogD (pH = 7.4): 3.4621227
• Log P: 3.4624825
• Molar Refractivity: 128.4948 cm^3
• Polarizability: 44.234318 Å^3
• Polar Surface Area: 71.45 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: 2.25
• LOG S: -4.06
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4