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

• ChemBase编号: 748220
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCN(C)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(CCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H25N5O2S/c1-12-13-15(18-5-4-6-21(2)3)19-11-20-16(13)25-14(12)17(23)22-7-9-24-10-8-22/h11H,4-10H2,1-3H3,(H,18,19,20)
• InChIKey: IRPDOWBPDZDNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-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]-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 19.213629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1920445
• LogD (pH = 7.4): -0.82444465
• Log P: 1.164415
• 摩尔折射率: 102.1784 cm^3
• 极化性: 37.895565 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.66
• LOG S: -2.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5