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

• ChemBase ID: 389163
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(Cc1c(cncc1)C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(Cc1ccncc1C)C)N(C)C
• InChI: InChI=1S/C19H26N6O/c1-13-10-20-8-6-15(13)11-24(5)18-16-7-9-25(14(2)26)12-17(16)21-19(22-18)23(3)4/h6,8,10H,7,9,11-12H2,1-5H3
• InChIKey: XUIQNQFJUPLKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0719335
• LogD (pH = 7.4): 1.8315684
• Log P: 1.8489403
• Molar Refractivity: 104.9372 cm^3
• Polarizability: 38.322826 Å^3
• Polar Surface Area: 65.46 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: 2.24
• LOG S: -2.4
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4