5-methyl-6-[4-(propan-2-yl)piperazine-1-carbonyl]-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 662457
• 分子式: C21H27N5OS2
• 平均质量: 429.60198
• 单一同位素质量: 429.16570251
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)C
• InChI: InChI=1S/C21H27N5OS2/c1-13(2)25-7-9-26(10-8-25)21(27)18-14(3)17-19(22-12-23-20(17)29-18)24-15(4)16-6-5-11-28-16/h5-6,11-13,15H,7-10H2,1-4H3,(H,22,23,24)
• InChIKey: XACOAXWRIKAULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[4-(propan-2-yl)piperazine-1-carbonyl]-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(4-isopropylpiperazine-1-carbonyl)-5-methyl-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-N-[1-(2-thienyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.38915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7224488
• LogD (pH = 7.4): 3.8940363
• Log P: 3.9787433
• 摩尔折射率: 121.3582 cm^3
• 极化性: 45.43111 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4