(1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 348096
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C19H22N4O3S/c1-12-15-17(20-9-14-6-4-8-26-14)21-11-22-18(15)27-16(12)19(25)23-7-3-2-5-13(23)10-24/h4,6,8,11,13,24H,2-3,5,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: RPEJZHJCBZLAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol
• Synonyms: [1-({4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.3274 cm^3
• Polarizability: 39.095383 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.063107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3077064
• LogD (pH = 7.4): 2.309045
• Log P: 2.3090622

供应商提供(Chembridge)

• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -4.2