methyl 6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 575977
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)CCOC)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc2c(n1)sc(c2NC(=O)c1ccc(cc1)C)C(=O)OC
• InChI: InChI=1S/C24H29N3O4S/c1-15(2)27(12-13-30-4)14-18-10-11-19-20(21(24(29)31-5)32-23(19)25-18)26-22(28)17-8-6-16(3)7-9-17/h6-11,15H,12-14H2,1-5H3,(H,26,28)
• InChIKey: REYQBDPXEWZZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[isopropyl(2-methoxyethyl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[isopropyl(2-methoxyethyl)amino]methyl}-3-[(4-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.146467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8208265
• LogD (pH = 7.4): 4.560831
• Log P: 5.139559
• 摩尔折射率: 127.8093 cm^3
• 极化性: 48.86815 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.27
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7