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

• ChemBase编号: 416053
• 分子式: C20H18N4OS2
• 平均质量: 394.51312
• 单一同位素质量: 394.09220322
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2)NC1CC1
• InChI: InChI=1S/C20H18N4OS2/c1-11-16-18(21-9-14-8-12-4-2-3-5-15(12)26-14)22-10-23-20(16)27-17(11)19(25)24-13-6-7-13/h2-5,8,10,13H,6-7,9H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: LFJFQCZBEOYUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2777247
• LogD (pH = 7.4): 4.279119
• Log P: 4.279137
• 摩尔折射率: 110.2707 cm^3
• 极化性: 42.194214 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: 4.1
• LOG S: -6.61
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5