N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 519959
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)(C)C
• InChI: InChI=1S/C20H25N5O2S/c1-12-6-5-7-14(25-12)8-21-17-15-13(2)16(28-19(15)24-11-23-17)18(27)22-9-20(3,4)10-26/h5-7,11,26H,8-10H2,1-4H3,(H,22,27)(H,21,23,24)
• InChIKey: VWNIJRNLKHZYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.489077
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1257246
• LogD (pH = 7.4): 2.141605
• Log P: 2.1418107
• 摩尔折射率: 111.7647 cm^3
• 极化性: 41.94766 Å^3
• 极化表面积: 100.03 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: 5
• 质子供体: 3
• Log P: 2.28
• LOG S: -4.82
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7