N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 824499
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C19H22N4O2S/c1-12-5-7-23(8-6-12)19(24)16-13(2)15-17(21-11-22-18(15)26-16)20-10-14-4-3-9-25-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21,22)
• InChIKey: LVUHRPPFVCYNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2-furylmethyl)-5-methyl-6-[(4-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.228003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2250566
• LogD (pH = 7.4): 3.226399
• Log P: 3.226416
• Molar Refractivity: 103.9135 cm^3
• Polarizability: 38.44479 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -5.23
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4