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

• ChemBase编号: 677265
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(9-24)23-17(25)15-12(2)14-16(21-10-22-18(14)26-15)20-8-6-13-5-3-4-7-19-13/h3-5,7,10-11,24H,6,8-9H2,1-2H3,(H,23,25)(H,20,21,22)
• InChIKey: LLILHUYUKKTKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxypropan-2-yl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxypropan-2-yl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1-methylethyl)-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.564458
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3832943
• LogD (pH = 7.4): 1.6280745
• Log P: 1.6323935
• 摩尔折射率: 102.6667 cm^3
• 极化性: 38.277905 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: 1.62
• LOG S: -4.56
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7