N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase ID: 826121
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C(=O)(c1cncnc1)NCC1CN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cncnc1)NCC1CCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N4O/c24-19(18-12-20-15-21-13-18)22-11-17-8-10-23(14-17)9-4-7-16-5-2-1-3-6-16/h1-7,12-13,15,17H,8-11,14H2,(H,22,24)/b7-4+
• InChIKey: CAYPSNKTZJDSCQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• Synonyms: N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.852396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3382338
• LogD (pH = 7.4): 0.41180736
• Log P: 1.5428356
• Molar Refractivity: 97.1979 cm^3
• Polarizability: 36.3355 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.77
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6