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

• ChemBase编号: 697801
• 分子式: C27H35N5O2S
• 平均质量: 493.6641
• 单一同位素质量: 493.25114639
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C27H35N5O2S/c1-19-23-25(28-13-5-9-20-7-3-2-4-8-20)29-18-30-26(23)35-24(19)27(34)31-15-11-21(12-16-31)32-14-6-10-22(33)17-32/h2-4,7-8,18,21-22,33H,5-6,9-17H2,1H3,(H,28,29,30)
• InChIKey: FLZNFFGZZJVVCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31901297
• LogD (pH = 7.4): 1.8691369
• Log P: 3.564283
• 摩尔折射率: 143.1426 cm^3
• 极化性: 53.950638 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 3.4
• LOG S: -5.9
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7