1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 606721
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C23H29N5O2S/c1-15-19-21(24-10-8-16-6-5-7-18(12-16)30-4)25-14-26-22(19)31-20(15)23(29)28-11-9-17(13-28)27(2)3/h5-7,12,14,17H,8-11,13H2,1-4H3,(H,24,25,26)
• InChIKey: OJNHZSZQHYFCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 6-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-N-[2-(3-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.011171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.028891433
• LogD (pH = 7.4): 1.7007465
• Log P: 3.1266205
• 摩尔折射率: 126.6359 cm^3
• 极化性: 47.371128 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.39
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5