1-[3-({6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one

• ChemBase编号: 325958
• 分子式: C22H31N5O3S
• 平均质量: 445.57824
• 单一同位素质量: 445.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C22H31N5O3S/c1-15-18-20(23-9-5-11-26-10-4-7-17(26)29)24-14-25-21(18)31-19(15)22(30)27-12-3-2-6-16(27)8-13-28/h14,16,28H,2-13H2,1H3,(H,23,24,25)
• InChIKey: UWFNRYJBQURZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• 别名: 1-{3-[(6-{[2-(2-hydroxyethyl)-1-piperidinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.923055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1152581
• LogD (pH = 7.4): 1.1167842
• Log P: 1.1168036
• 摩尔折射率: 123.2403 cm^3
• 极化性: 46.006676 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -4.01
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8