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

• ChemBase ID: 323930
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(c(ccc1)C)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cccc(c1C)C)c1ccncc1)C
• InChI: InChI=1S/C23H25N5O/c1-15-6-5-7-18(16(15)2)23(29)28-13-10-19-20(14-28)25-21(26-22(19)27(3)4)17-8-11-24-12-9-17/h5-9,11-12H,10,13-14H2,1-4H3
• InChIKey: CWPJMNBTZPPYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1306276
• LogD (pH = 7.4): 4.158014
• Log P: 4.1583734
• Molar Refractivity: 127.0728 cm^3
• Polarizability: 43.48633 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.9
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3