N-[2-(dimethylamino)ethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 347614
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H23N5O2S/c1-11-12-14(17-4-5-20(2)3)18-10-19-15(12)24-13(11)16(22)21-6-8-23-9-7-21/h10H,4-9H2,1-3H3,(H,17,18,19)
• InChIKey: XQQTZNRDZKHTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-N'-[5-methyl-6-(4-morpholinylcarbonyl)thieno[2,3-d]pyrimidin-4-yl]-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.402718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.929656
• LogD (pH = 7.4): -0.226396
• Log P: 1.1044552
• 摩尔折射率: 97.313 cm^3
• 极化性: 36.060898 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.96
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4