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

• ChemBase ID: 669584
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)C/C=C/c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-23-22-24-19-11-15-26(12-7-10-17-8-3-2-4-9-17)16-18(19)20(25-22)21(28)27-13-5-6-14-27/h2-4,7-10H,5-6,11-16H2,1H3,(H,23,24,25)/b10-7+
• InChIKey: HFUKTHCJPZHTOB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.06183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4278182
• LogD (pH = 7.4): 2.5602188
• Log P: 2.6364374
• Molar Refractivity: 115.1086 cm^3
• Polarizability: 42.189274 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.58
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5