N,N-dimethyl-4-[({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase ID: 665722
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc3c2CCNC3)C)cc1)N(C)C
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)S(=O)(=O)N(C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C17H23N5O2S/c1-12-20-16-11-18-9-8-15(16)17(21-12)19-10-13-4-6-14(7-5-13)25(23,24)22(2)3/h4-7,18H,8-11H2,1-3H3,(H,19,20,21)
• InChIKey: KEEPMLULTLYHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-[({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]benzenesulfonamide
• Synonyms: N,N-dimethyl-4-{[(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.333576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.020108
• LogD (pH = 7.4): 0.7174275
• Log P: 1.3201263
• Molar Refractivity: 100.4533 cm^3
• Polarizability: 38.081005 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -1.41
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4