4-(azocan-1-yl)-N,N-bis(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 367041
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)CCO
• InChI: InChI=1S/C19H28N4O3S/c1-14-15-17(22-7-5-3-2-4-6-8-22)20-13-21-18(15)27-16(14)19(26)23(9-11-24)10-12-25/h13,24-25H,2-12H2,1H3
• InChIKey: HMTVDARUFIXODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N,N-bis(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N,N-bis(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N,N-bis(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.272437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2977054
• LogD (pH = 7.4): 2.2988615
• Log P: 2.2988763
• 摩尔折射率: 108.3828 cm^3
• 极化性: 40.613873 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.15
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6