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

• ChemBase编号: 593101
• 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(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2)C
• InChI: InChI=1S/C21H26N4O3S/c1-13(11-27-3)25-20(26)18-14(2)17-19(23-12-24-21(17)29-18)22-9-8-15-6-5-7-16(10-15)28-4/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,25,26)(H,22,23,24)
• InChIKey: CHYHSLRYRRCHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3041394
• LogD (pH = 7.4): 3.3056781
• Log P: 3.3056977
• 摩尔折射率: 116.6158 cm^3
• 极化性: 43.59626 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.45
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7