4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde

• ChemBase编号: 603445
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C21H27N5O2S/c1-15-17-19(22-8-7-16-5-3-2-4-6-16)23-13-24-20(17)29-18(15)21(28)26-11-9-25(14-27)10-12-26/h5,13-14H,2-4,6-12H2,1H3,(H,22,23,24)
• InChIKey: IDQHUOUURYWHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-[(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinecarbaldehyde

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): 2.4034066
• LogD (pH = 7.4): 2.4049258
• Log P: 2.4049451
• 摩尔折射率: 117.3232 cm^3
• 极化性: 43.277863 Å^3
• 极化表面积: 78.43 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: 3.18
• LOG S: -4.25
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5