N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 335678
• Molecular Formular: C22H26N4O4S
• Molecular Mass: 442.53124
• Monoisotopic Mass: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C22H26N4O4S/c1-14-18-20(23-8-7-15-5-3-4-6-17(15)28-2)25-13-26-22(18)31-19(14)21(27)24-11-16-12-29-9-10-30-16/h3-6,13,16H,7-12H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: MJFZNOYWBFBPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593366
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7288287
• LogD (pH = 7.4): 2.7303696
• Log P: 2.7303894
• Molar Refractivity: 120.9417 cm^3
• Polarizability: 45.428783 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.01
• LOG S: -5.3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 7