1-[2-(dimethylamino)-4-{[(2,5-dimethylphenyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 861970
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(nc2c(c1NCc1c(ccc(c1)C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C20H27N5O/c1-13-6-7-14(2)16(10-13)11-21-19-17-8-9-25(15(3)26)12-18(17)22-20(23-19)24(4)5/h6-7,10H,8-9,11-12H2,1-5H3,(H,21,22,23)
• InChIKey: FMGFWDBLFVFTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-4-{[(2,5-dimethylphenyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)-4-{[(2,5-dimethylphenyl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N~4~-(2,5-dimethylbenzyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.592295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3811743
• LogD (pH = 7.4): 2.9300141
• Log P: 2.9447684
• Molar Refractivity: 107.9005 cm^3
• Polarizability: 39.13905 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -5.02
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4