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

• ChemBase编号: 526061
• 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)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(23-11-16-4-3-5-17(10-16)29-2)24-13-25-21(18)30-19(14)22(28)26-8-6-15(12-27)7-9-26/h3-5,10,13,15,27H,6-9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: KPPRRFCTSPADJU-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-4-yl]methanol
• IUPAC传统名: [1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]methanol
• 别名: [1-({4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4632015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.648356
• LogD (pH = 7.4): 2.6497555
• Log P: 2.6497734
• 摩尔折射率: 119.8375 cm^3
• 极化性: 44.712788 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: -5.1
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5