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

• ChemBase编号: 718099
• 分子式: C22H19N5OS3
• 平均质量: 465.61416
• 单一同位素质量: 465.07517325
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)NC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H19N5OS3/c1-12-17-19(24-10-15-9-14-5-3-4-6-16(14)30-15)25-11-26-22(17)31-18(12)20(28)27-13(2)21-23-7-8-29-21/h3-9,11,13H,10H2,1-2H3,(H,27,28)(H,24,25,26)
• InChIKey: APLFGICGUZHURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1-benzothien-2-ylmethyl)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: 14.443889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.837192
• LogD (pH = 7.4): 4.838749
• Log P: 4.838769
• 摩尔折射率: 126.7014 cm^3
• 极化性: 48.461143 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -7.35
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6