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

• ChemBase编号: 342346
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29N5O4S/c1-16-20-22(25-6-3-11-31-2)26-14-27-23(20)34-21(16)24(30)29-9-7-28(8-10-29)13-17-4-5-18-19(12-17)33-15-32-18/h4-5,12,14H,3,6-11,13,15H2,1-2H3,(H,25,26,27)
• InChIKey: BNHCPPJMJRSGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.146997
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0903778
• LogD (pH = 7.4): 2.5032547
• Log P: 2.5121217
• 摩尔折射率: 132.5579 cm^3
• 极化性: 49.961964 Å^3
• 极化表面积: 89.05 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: 7
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 7