N-(1-methoxypropan-2-yl)-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 732017
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-11-6-5-7-14(23-11)8-20-17-15-13(3)16(27-19(15)22-10-21-17)18(25)24-12(2)9-26-4/h5-7,10,12H,8-9H2,1-4H3,(H,24,25)(H,20,21,22)
• InChIKey: NDAIGKUSHACQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-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: 14.701044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1537952
• LogD (pH = 7.4): 2.1696718
• Log P: 2.1698773
• 摩尔折射率: 107.31 cm^3
• 极化性: 40.182186 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 2.09
• LOG S: -4.9
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6