6-(cyclopropanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 647705
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)C1CC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H23N5O3S/c1-17-16-18-13-6-9-21(25(23,24)11-4-5-11)10-12(13)14(19-16)15(22)20-7-2-3-8-20/h11H,2-10H2,1H3,(H,17,18,19)
• InChIKey: XWQGKYJTJWGCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(cyclopropanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(cyclopropylsulfonyl)-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.84533
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20609535
• LogD (pH = 7.4): -0.20607561
• Log P: -0.20607536
• Molar Refractivity: 95.5084 cm^3
• Polarizability: 36.001583 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -2.1
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3