N-ethyl-5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 366705
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2
• InChI: InChI=1S/C16H23N5O2S/c1-3-17-15(22)13-11(2)12-14(19-10-20-16(12)24-13)18-4-5-21-6-8-23-9-7-21/h10H,3-9H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: TZWJAQYVEJYVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-5-methyl-4-{[2-(4-morpholinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21376061
• LogD (pH = 7.4): 1.1881633
• Log P: 1.2375872
• 摩尔折射率: 97.1649 cm^3
• 极化性: 36.060852 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.8
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5