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

• ChemBase编号: 846694
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C22H29N5O2S/c1-14-17-20(24-10-7-15-5-3-2-4-6-15)25-13-26-21(17)30-18(14)22(29)27-11-8-16(9-12-27)19(23)28/h5,13,16H,2-4,6-12H2,1H3,(H2,23,28)(H,24,25,26)
• InChIKey: FRXAYNJORZSCFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.670682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.644258
• LogD (pH = 7.4): 2.6457784
• Log P: 2.645798
• 摩尔折射率: 121.6965 cm^3
• 极化性: 45.11435 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.62
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6