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

• ChemBase编号: 625529
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)CC(=C)C
• InChI: InChI=1S/C21H25N5OS/c1-6-26(11-13(2)3)21(27)18-15(5)17-19(23-12-24-20(17)28-18)22-10-16-9-7-8-14(4)25-16/h7-9,12H,2,6,10-11H2,1,3-5H3,(H,22,23,24)
• InChIKey: XPLMLYWVRBCIOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.490824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.339317
• LogD (pH = 7.4): 3.3551676
• Log P: 3.355373
• 摩尔折射率: 114.9377 cm^3
• 极化性: 42.90948 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.11
• LOG S: -4.78
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6