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

• ChemBase编号: 726092
• 分子式: C27H39N5O2S
• 平均质量: 497.69586
• 单一同位素质量: 497.28244651
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C27H39N5O2S/c1-19-23-25(28-12-9-20-6-3-2-4-7-20)29-18-30-26(23)35-24(19)27(34)31-14-10-22(11-15-31)32-13-5-8-21(16-32)17-33/h6,18,21-22,33H,2-5,7-17H2,1H3,(H,28,29,30)
• InChIKey: MTQKULWDILWVFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12960005
• LogD (pH = 7.4): 1.2378259
• Log P: 3.226653
• 摩尔折射率: 145.387 cm^3
• 极化性: 54.513515 Å^3
• 极化表面积: 81.59 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: 3.35
• LOG S: -6.13
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7