1-[1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 425646
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C26H33N5O3S/c1-17-22-24(27-14-18-5-3-7-21(13-18)34-2)28-16-29-25(22)35-23(17)26(33)30-11-8-19(9-12-30)31-10-4-6-20(32)15-31/h3,5,7,13,16,19-20,32H,4,6,8-12,14-15H2,1-2H3,(H,27,28,29)
• InChIKey: RXVNJDQJVNIRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-({4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-1,4'-bipiperidin-3-ol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.29
• LOG S: -5.02
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.571761
• LogD (pH = 7.4): 0.97826254
• Log P: 2.6733818
• 摩尔折射率: 140.2498 cm^3
• 极化性: 52.86951 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.884917
• 质子受体: 7
• 质子供体: 2