4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 640088
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)O
• InChI: InChI=1S/C16H25N5O2S/c1-5-11(22)8-18-15(23)13-10(2)12-14(17-6-7-21(3)4)19-9-20-16(12)24-13/h9,11,22H,5-8H2,1-4H3,(H,18,23)(H,17,19,20)
• InChIKey: XSFNCHCMCMBVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4157095
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6859123
• LogD (pH = 7.4): 0.017342275
• Log P: 1.3482751
• 摩尔折射率: 98.5769 cm^3
• 极化性: 36.709187 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.76
• LOG S: -3.04
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6