1-[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-4-(4-chlorophenyl)piperidin-4-ol

• ChemBase编号: 745746
• 分子式: C25H29ClN4O2S
• 平均质量: 485.04136
• 单一同位素质量: 484.16997487
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCC1)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1
• InChI: InChI=1S/C25H29ClN4O2S/c1-17-20-22(29-12-4-2-3-5-13-29)27-16-28-23(20)33-21(17)24(31)30-14-10-25(32,11-15-30)18-6-8-19(26)9-7-18/h6-9,16,32H,2-5,10-15H2,1H3
• InChIKey: XBQNMSLHWPVUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-4-(4-chlorophenyl)piperidin-4-ol
• IUPAC传统名: 1-[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-4-(4-chlorophenyl)piperidin-4-ol
• 别名: 1-{[4-(1-azepanyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-4-(4-chlorophenyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.803685
• LogD (pH = 7.4): 4.804843
• Log P: 4.8048577
• 摩尔折射率: 134.2285 cm^3
• 极化性: 50.69339 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.74
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3