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

• ChemBase编号: 656673
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C21H25N5O2S/c1-13-10-16(28-26-13)11-23-20(27)18-14(2)17-19(24-12-25-21(17)29-18)22-9-8-15-6-4-3-5-7-15/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: DISMTZABFROLIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2947814
• LogD (pH = 7.4): 3.296324
• Log P: 3.2963436
• 摩尔折射率: 117.1193 cm^3
• 极化性: 42.76946 Å^3
• 极化表面积: 92.94 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: 4.41
• LOG S: -6.65
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7