4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 553548
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(C(C)C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)25(4)21(26)18-14(3)17-19(23-12-24-20(17)28-18)22-10-9-15-7-6-8-16(11-15)27-5/h6-8,11-13H,9-10H2,1-5H3,(H,22,23,24)
• InChIKey: LFFNDZAZMYRKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9316173
• LogD (pH = 7.4): 3.933138
• Log P: 3.9331572
• 摩尔折射率: 115.2176 cm^3
• 极化性: 42.889133 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5