3-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 564032
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCN)CC2)N(C)C
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H22N6O/c1-22(2)17-13-6-10-23(15(24)3-7-18)11-14(13)20-16(21-17)12-4-8-19-9-5-12/h4-5,8-9H,3,6-7,10-11,18H2,1-2H3
• InChIKey: RUODTGMTVJNLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: 3-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 7-(3-aminopropanoyl)-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.387852
• LogD (pH = 7.4): -1.00819
• Log P: 0.7104173
• Molar Refractivity: 104.379 cm^3
• Polarizability: 35.785828 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -2.88
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4