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

• ChemBase ID: 715545
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)C1CCCCC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-21-20-22-16-9-12-25(18(26)14-7-3-2-4-8-14)13-15(16)17(23-20)19(27)24-10-5-6-11-24/h14H,2-13H2,1H3,(H,21,22,23)
• InChIKey: GENNZFRVPSNZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclohexanecarbonyl-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-cyclohexanecarbonyl-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(cyclohexylcarbonyl)-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): 1.6424241
• LogD (pH = 7.4): 1.6424448
• Log P: 1.6424451
• Molar Refractivity: 105.6508 cm^3
• Polarizability: 39.186287 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: 0.33
• LOG S: -3.5
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3