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

• ChemBase编号: 851702
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)OC
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-5-3-7-16(9-14)28-2)23-12-24-20(17)29-18(13)21(27)25-8-4-6-15(25)11-26/h3,5,7,9,12,15,26H,4,6,8,10-11H2,1-2H3,(H,22,23,24)/t15-/m0/s1
• InChIKey: FEHHUYLGDLUEFA-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092162
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6451619
• LogD (pH = 7.4): 2.6465578
• Log P: 2.6465757
• 摩尔折射率: 114.7987 cm^3
• 极化性: 42.87633 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 2.52
• LOG S: -4.57
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5