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

• ChemBase编号: 670283
• 分子式: C24H25N5O2S2
• 平均质量: 479.6176
• 单一同位素质量: 479.14496707
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H25N5O2S2/c1-15-20-22(26-13-17-12-16-6-2-3-7-18(16)32-17)27-14-28-24(20)33-21(15)23(31)25-9-5-11-29-10-4-8-19(29)30/h2-3,6-7,12,14H,4-5,8-11,13H2,1H3,(H,25,31)(H,26,27,28)
• InChIKey: OTEFORDSDGJTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1-benzothien-2-ylmethyl)amino]-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3446593
• LogD (pH = 7.4): 3.3460562
• Log P: 3.346074
• 摩尔折射率: 133.1105 cm^3
• 极化性: 50.77735 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -6.26
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8