5-methyl-N-(2-phenylpropyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 443628
• 分子式: C23H23N5OS
• 平均质量: 417.52662
• 单一同位素质量: 417.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C23H23N5OS/c1-15(17-8-4-3-5-9-17)12-26-22(29)20-16(2)19-21(27-14-28-23(19)30-20)25-13-18-10-6-7-11-24-18/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: JMSGCNJMFRSPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-phenylpropyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(2-phenylpropyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-(2-phenylpropyl)-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.615391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0427637
• LogD (pH = 7.4): 4.0469613
• Log P: 4.0470147
• 摩尔折射率: 121.0954 cm^3
• 极化性: 45.453323 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.72
• LOG S: -6.51
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7