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

• ChemBase编号: 789548
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C21H29N5O3S/c1-14-17-19(22-8-5-10-25-9-4-7-16(25)28)23-13-24-20(17)30-18(14)21(29)26-11-3-2-6-15(26)12-27/h13,15,27H,2-12H2,1H3,(H,22,23,24)
• InChIKey: DCMROAFQKORPAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0552996
• LogD (pH = 7.4): 1.0568244
• Log P: 1.056844
• 摩尔折射率: 118.3749 cm^3
• 极化性: 44.173443 Å^3
• 极化表面积: 98.66 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: 1.73
• LOG S: -3.53
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7