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

• ChemBase编号: 684998
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C21H29N5OS/c1-15-17-19(22-9-8-16-6-4-3-5-7-16)23-14-24-20(17)28-18(15)21(27)26-12-10-25(2)11-13-26/h6,14H,3-5,7-13H2,1-2H3,(H,22,23,24)
• InChIKey: OBSCJRVJFBCJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.033125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4165235
• LogD (pH = 7.4): 3.1978827
• Log P: 3.2267494
• 摩尔折射率: 117.5425 cm^3
• 极化性: 43.57137 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5