2,2-dimethyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

• ChemBase ID: 489075
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C(C)(C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H27N5O2/c1-18(2,3)16(25)23-10-7-13-12(11-23)14(21-17(19-4)20-13)15(24)22-8-5-6-9-22/h5-11H2,1-4H3,(H,19,20,21)
• InChIKey: IUTYACJIVBOAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• Synonyms: 6-(2,2-dimethylpropanoyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3284585
• LogD (pH = 7.4): 1.328479
• Log P: 1.3284793
• Molar Refractivity: 98.151 cm^3
• Polarizability: 36.23548 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.5
• LOG S: -2.6
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3