N-(1-hydroxy-2-methylpropan-2-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 706961
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2)(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-13-16-18(22-9-8-14-6-5-7-15(10-14)28-4)23-12-24-20(16)29-17(13)19(27)25-21(2,3)11-26/h5-7,10,12,26H,8-9,11H2,1-4H3,(H,25,27)(H,22,23,24)
• InChIKey: LTXZCEWWTVHNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.500101
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.941592
• LogD (pH = 7.4): 2.943128
• Log P: 2.943148
• 摩尔折射率: 116.5028 cm^3
• 极化性: 43.525066 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.44
• LOG S: -5.18
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7