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

• ChemBase ID: 631921
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC(c1ccccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-16(17-8-4-3-5-9-17)14-26-13-10-19-18(15-26)20(25-22(23-2)24-19)21(28)27-11-6-7-12-27/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,23,24,25)
• InChIKey: HOXGIPWLDKIHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18937257
• LogD (pH = 7.4): 1.9560616
• Log P: 2.6801558
• Molar Refractivity: 114.0166 cm^3
• Polarizability: 42.278374 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: 1.04
• LOG S: -2.85
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5