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

• ChemBase编号: 527136
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(23-10-15-5-3-7-17(9-15)29-2)24-13-25-21(18)30-19(14)22(28)26-8-4-6-16(11-26)12-27/h3,5,7,9,13,16,27H,4,6,8,10-12H2,1-2H3,(H,23,24,25)
• InChIKey: XQCVFTWOTKBOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6899128
• LogD (pH = 7.4): 2.6913123
• Log P: 2.6913302
• 摩尔折射率: 119.7387 cm^3
• 极化性: 44.71279 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.07
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5