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

• ChemBase编号: 511207
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N2CCOCC2)ccc1OC
• InChI: InChI=1S/C22H26N4O4S/c1-14-18-20(23-7-6-15-4-5-16(28-2)17(12-15)29-3)24-13-25-21(18)31-19(14)22(27)26-8-10-30-11-9-26/h4-5,12-13H,6-11H2,1-3H3,(H,23,24,25)
• InChIKey: ZWBTYSMQGJQHLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.011013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7820656
• LogD (pH = 7.4): 2.7835832
• Log P: 2.7836025
• 摩尔折射率: 121.5879 cm^3
• 极化性: 45.412937 Å^3

Provided by Chembridge

• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.48