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

• ChemBase ID: 365375
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)C(CC)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)C(CC)C
• InChI: InChI=1S/C17H27N5O3S/c1-4-12(2)26(24,25)22-10-7-14-13(11-22)15(20-17(18-3)19-14)16(23)21-8-5-6-9-21/h12H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: RFLNOMMPSJJWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(butane-2-sulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(butane-2-sulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(sec-butylsulfonyl)-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): 0.62424546
• LogD (pH = 7.4): 0.62426525
• Log P: 0.6242655
• Molar Refractivity: 101.9886 cm^3
• Polarizability: 38.542908 Å^3
• Polar Surface Area: 95.5 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: -0.22
• LOG S: -3.1
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4