N-(2-methoxyethyl)-N,5-dimethyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 792544
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCC=C)ncn2)C
• InChI: InChI=1S/C15H20N4O2S/c1-5-6-16-13-11-10(2)12(22-14(11)18-9-17-13)15(20)19(3)7-8-21-4/h5,9H,1,6-8H2,2-4H3,(H,16,17,18)
• InChIKey: GRMXMVPORGHSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5-dimethyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,5-dimethyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.973228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9871489
• LogD (pH = 7.4): 1.9885674
• Log P: 1.9885855
• 摩尔折射率: 90.4256 cm^3
• 极化性: 33.169666 Å^3
• 极化表面积: 67.35 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: 2.06
• LOG S: -3.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6