6-(4-benzylpiperidine-1-carbonyl)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 566083
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4OS/c1-3-11-24-21-19-16(2)20(29-22(19)26-15-25-21)23(28)27-12-9-18(10-13-27)14-17-7-5-4-6-8-17/h3-8,15,18H,1,9-14H2,2H3,(H,24,25,26)
• InChIKey: ZPZDYLPBINJGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzylpiperidine-1-carbonyl)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(4-benzylpiperidine-1-carbonyl)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-6-[(4-benzyl-1-piperidinyl)carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.973095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7498837
• LogD (pH = 7.4): 4.751301
• Log P: 4.751319
• 摩尔折射率: 120.7687 cm^3
• 极化性: 44.92306 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6