N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase ID: 699430
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)NCC2CN(Cc3nc(ncc3)CC)CC2)c(cco1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C18H24N4O2/c1-3-16-19-7-4-15(21-16)12-22-8-5-14(11-22)10-20-18(23)17-13(2)6-9-24-17/h4,6-7,9,14H,3,5,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: GLCNIZKUAJMHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• Synonyms: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.027795631
• LogD (pH = 7.4): 1.5270569
• Log P: 1.7448325
• Molar Refractivity: 93.0405 cm^3
• Polarizability: 35.06186 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.19
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6