1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 787126
• Molecular Formular: C25H26N6O2
• Molecular Mass: 442.51294
• Monoisotopic Mass: 442.2117241
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C25H26N6O2/c1-29(2)18-10-12-30(15-18)24(32)19-14-27-31(23(19)16-7-8-16)25-26-11-9-20(28-25)22-13-17-5-3-4-6-21(17)33-22/h3-6,9,11,13-14,16,18H,7-8,10,12,15H2,1-2H3
• InChIKey: KSJCFOYAENKKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2814993
• LogD (pH = 7.4): 1.3888366
• Log P: 2.8147097
• Molar Refractivity: 126.3134 cm^3
• Polarizability: 49.708378 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -4.71
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4