N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 791738
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O3S/c1-3-16-6-4-5-9-27(16)23(28)20-14(2)19-21(25-12-26-22(19)31-20)24-11-15-7-8-17-18(10-15)30-13-29-17/h7-8,10,12,16H,3-6,9,11,13H2,1-2H3,(H,24,25,26)
• InChIKey: WZGZOHCHXIPODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-ethyl-1-piperidinyl)carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4400663
• LogD (pH = 7.4): 4.4414635
• Log P: 4.441481
• 摩尔折射率: 121.6837 cm^3
• 极化性: 45.88128 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.6
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4