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

• ChemBase ID: 576276
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1ccc(cc1)CC)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-3-16-6-8-17(9-7-16)14-26-13-10-19-18(15-26)20(25-22(23-2)24-19)21(28)27-11-4-5-12-27/h6-9H,3-5,10-15H2,1-2H3,(H,23,24,25)
• InChIKey: RSAJWQQGFCRSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.590332
• LogD (pH = 7.4): 2.8700137
• Log P: 2.9845116
• Molar Refractivity: 114.4322 cm^3
• Polarizability: 42.27529 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.95
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5