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

• ChemBase编号: 769731
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-11-14-4-3-5-16(10-14)28-2)23-12-24-20(17)29-18(13)21(27)25-8-6-15(26)7-9-25/h3-5,10,12,15,26H,6-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: RJXQJVAGZOZFKI-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-ol
• IUPAC传统名: 1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-ol
• 别名: 1-({4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.175525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.187755
• LogD (pH = 7.4): 2.1891549
• Log P: 2.1891727
• 摩尔折射率: 115.0195 cm^3
• 极化性: 42.87632 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.84
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4