[(2S)-1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 599358
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(23-9-8-15-5-3-7-17(11-15)29-2)24-13-25-21(18)30-19(14)22(28)26-10-4-6-16(26)12-27/h3,5,7,11,13,16,27H,4,6,8-10,12H2,1-2H3,(H,23,24,25)/t16-/m0/s1
• InChIKey: VBIVNQRNKOYMHZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• 别名: {(2S)-1-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9337013
• LogD (pH = 7.4): 2.9352174
• Log P: 2.9352367
• 摩尔折射率: 119.5537 cm^3
• 极化性: 44.64033 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 3.17
• LOG S: -4.9
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6