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

• ChemBase编号: 581597
• 分子式: C22H23N5O2S2
• 平均质量: 453.58032
• 单一同位素质量: 453.129317
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC(c1nccs1)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C22H23N5O2S2/c1-13-17-19(23-8-7-15-5-4-6-16(11-15)29-3)25-12-26-22(17)31-18(13)20(28)27-14(2)21-24-9-10-30-21/h4-6,9-12,14H,7-8H2,1-3H3,(H,27,28)(H,23,25,26)
• InChIKey: OCKQLOMKSBJXNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.959571
• LogD (pH = 7.4): 3.961273
• Log P: 3.961295
• 摩尔折射率: 124.7954 cm^3
• 极化性: 46.60422 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 3.91
• LOG S: -6.44
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7