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

• ChemBase编号: 720665
• 分子式: C25H37N5O2S
• 平均质量: 471.65858
• 单一同位素质量: 471.26679645
• SMILES: c1(c(c2c(s1)ncnc2N(CC(=C)C)CC)C)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)N(CC(=C)C)CC
• InChI: InChI=1S/C25H37N5O2S/c1-5-28(13-17(2)3)23-21-18(4)22(33-24(21)27-16-26-23)25(32)29-11-8-20(9-12-29)30-10-6-7-19(14-30)15-31/h16,19-20,31H,2,5-15H2,1,3-4H3
• InChIKey: CJBKFLGSIQUOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-{4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: [1'-({4-[ethyl(2-methyl-2-propen-1-yl)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: 15.431449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23779663
• LogD (pH = 7.4): 1.129325
• Log P: 3.118019
• 摩尔折射率: 136.5421 cm^3
• 极化性: 51.559338 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 2.43
• LOG S: -4.67
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6