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

• ChemBase编号: 778467
• 分子式: C23H25ClN4O3S
• 平均质量: 472.9876
• 单一同位素质量: 472.13358936
• SMILES: c1(c(c2c(s1)ncnc2NC1CCOC1)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC1COCC1
• InChI: InChI=1S/C23H25ClN4O3S/c1-14-18-20(27-17-6-11-31-12-17)25-13-26-21(18)32-19(14)22(29)28-9-7-23(30,8-10-28)15-2-4-16(24)5-3-15/h2-5,13,17,30H,6-12H2,1H3,(H,25,26,27)
• InChIKey: CEJHGDASEZBMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{5-methyl-4-[(oxolan-3-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[5-methyl-4-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[5-methyl-4-(tetrahydro-3-furanylamino)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.7744966
• LogD (pH = 7.4): 2.775866
• Log P: 2.7758837
• 摩尔折射率: 126.8608 cm^3
• 极化性: 47.741245 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.962497
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 2.48
• LOG S: -6.28
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5