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

• ChemBase编号: 775728
• 分子式: C19H18N4OS2
• 平均质量: 382.50242
• 单一同位素质量: 382.09220322
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H18N4OS2/c1-3-20-18(24)16-11(2)15-17(22-10-23-19(15)26-16)21-9-13-8-12-6-4-5-7-14(12)25-13/h4-8,10H,3,9H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: BTMVGGRZFHAFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.631335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.168966
• LogD (pH = 7.4): 4.1703625
• Log P: 4.1703806
• 摩尔折射率: 107.8081 cm^3
• 极化性: 41.080704 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.26
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4