4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 511296
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCC1OCCC1
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H26N4O4S/c1-13-17-20(23-10-14-6-4-8-16(28-2)18(14)29-3)25-12-26-22(17)31-19(13)21(27)24-11-15-7-5-9-30-15/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H,24,27)(H,23,25,26)
• InChIKey: MBOIXLGLQSRBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2,3-dimethoxybenzyl)amino]-5-methyl-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.59298
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9069207
• LogD (pH = 7.4): 2.9083366
• Log P: 2.9083548
• 摩尔折射率: 121.1164 cm^3
• 极化性: 45.485363 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -5.08
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 6