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

• ChemBase ID: 790175
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cc(ccc1)C)CC2)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C22H23N5O/c1-15-5-4-6-17(13-15)22(28)27-12-9-18-19(14-27)24-20(25-21(18)26(2)3)16-7-10-23-11-8-16/h4-8,10-11,13H,9,12,14H2,1-3H3
• InChIKey: VZLMLHWERUQTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(3-methylbenzoyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-7-(3-methylbenzoyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-7-(3-methylbenzoyl)-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): 3.6308174
• LogD (pH = 7.4): 3.6582067
• Log P: 3.6585665
• Molar Refractivity: 122.0316 cm^3
• Polarizability: 41.720154 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: 1.73
• LOG S: -3.4
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3