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

• ChemBase编号: 626071
• 分子式: C25H23N5OS2
• 平均质量: 473.61302
• 单一同位素质量: 473.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C25H23N5OS2/c1-16-21-23(27-14-19-13-17-7-3-4-9-20(17)32-19)28-15-29-24(21)33-22(16)25(31)30(2)12-10-18-8-5-6-11-26-18/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,27,28,29)
• InChIKey: OZOFCPFZNUWZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-benzothiophen-2-ylmethyl)amino]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-benzothiophen-2-ylmethyl)amino]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1-benzothien-2-ylmethyl)amino]-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.942759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8171644
• LogD (pH = 7.4): 4.861932
• Log P: 4.862534
• 摩尔折射率: 134.5891 cm^3
• 极化性: 51.618164 Å^3
• 极化表面积: 71.01 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: 4.04
• LOG S: -6.58
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7