N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 423715
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(c2nc(c[nH]2)C)CC)CC1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H26N6S/c1-4-16(17-20-11-12(2)21-17)24-14-5-8-25(9-6-14)18-15-7-10-26-19(15)23-13(3)22-18/h7,10-11,14,16,24H,4-6,8-9H2,1-3H3,(H,20,21)
• InChIKey: YCORJKKFVZNWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.936204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36556926
• LogD (pH = 7.4): 2.2113101
• Log P: 3.1776435
• 摩尔折射率: 106.0417 cm^3
• 极化性: 40.656372 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.27
• LOG S: -2.83
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5