4-[4-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 788277
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNC3)c2ccc(C(=O)N)cc2)CC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(N2CCS(=O)(=O)CC2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N5O3S/c19-16(24)12-1-3-13(4-2-12)17-21-15-11-20-6-5-14(15)18(22-17)23-7-9-27(25,26)10-8-23/h1-4,20H,5-11H2,(H2,19,24)
• InChIKey: SUERBRODHDCLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[4-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-[4-(1,1-dioxidothiomorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994456
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.930294
• LogD (pH = 7.4): -0.19055082
• Log P: 0.4317908
• Molar Refractivity: 113.5911 cm^3
• Polarizability: 39.862072 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.61
• LOG S: -1.96
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3