1-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol

• ChemBase ID: 782192
• Molecular Formular: C22H24N4O4S
• Molecular Mass: 440.51536
• Monoisotopic Mass: 440.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C22H24N4O4S/c1-13-18-20(23-10-15-11-29-16-4-2-3-5-17(16)30-15)24-12-25-21(18)31-19(13)22(28)26-8-6-14(27)7-9-26/h2-5,12,14-15,27H,6-11H2,1H3,(H,23,24,25)
• InChIKey: AAYUDXZRFMGLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• Synonyms: 1-({4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174651
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9955238
• LogD (pH = 7.4): 1.9969728
• Log P: 1.9969913
• Molar Refractivity: 118.6603 cm^3
• Polarizability: 44.70075 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.83
• LOG S: -5.13
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 4