N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 345475
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C21H24N4O3S/c1-3-4-9-22-20(26)18-13(2)17-19(24-12-25-21(17)29-18)23-10-14-11-27-15-7-5-6-8-16(15)28-14/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: VXWMBMVDVJEEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7776654
• LogD (pH = 7.4): 3.7791357
• Log P: 3.7791545
• Molar Refractivity: 113.9129 cm^3
• Polarizability: 42.93656 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.62
• LOG S: -6.1
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5