methyl 2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]acetate

• ChemBase编号: 374096
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C15H21N5O3S/c1-9-11-13(16-5-6-20(2)3)18-8-19-15(11)24-12(9)14(22)17-7-10(21)23-4/h8H,5-7H2,1-4H3,(H,17,22)(H,16,18,19)
• InChIKey: LQSLHNQWHDJQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]acetate
• 别名: methyl N-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.547874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3110147
• LogD (pH = 7.4): -0.6077596
• Log P: 0.72315705
• 摩尔折射率: 94.1955 cm^3
• 极化性: 35.060474 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.11
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6