N-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase ID: 462335
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(N(CCNc1c2c(CN(C(=O)C3CC3)CC2)ncn1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCN(S(=O)(=O)C)C)C1CC1
• InChI: InChI=1S/C15H23N5O3S/c1-19(24(2,22)23)8-6-16-14-12-5-7-20(15(21)11-3-4-11)9-13(12)17-10-18-14/h10-11H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: MNQAHCMSGPWWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[2-({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• Synonyms: N-(2-{[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.03158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0962901
• LogD (pH = 7.4): -1.0733048
• Log P: -1.0730035
• Molar Refractivity: 92.1214 cm^3
• Polarizability: 35.081013 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -3.02
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5