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

• ChemBase ID: 320055
• Molecular Formular: C19H23ClN6O2
• Molecular Mass: 402.87792
• Monoisotopic Mass: 402.15710169
• SMILES: c1(C(=O)N2Cc3c(C(=O)N4CCCC4)nc(nc3CC2)NC)n(cc(c1)Cl)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C19H23ClN6O2/c1-21-19-22-14-5-8-26(17(27)15-9-12(20)10-24(15)2)11-13(14)16(23-19)18(28)25-6-3-4-7-25/h9-10H,3-8,11H2,1-2H3,(H,21,22,23)
• InChIKey: UTSDOHHHPPTTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2107029
• LogD (pH = 7.4): 1.210723
• Log P: 1.2107233
• Molar Refractivity: 109.4569 cm^3
• Polarizability: 39.66642 Å^3
• Polar Surface Area: 83.36 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: -1.6
• LOG S: -2.08
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3