2-(2-aminoethyl)-5,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 490006
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c12c(sc(c2C)C)nc(nc1NC(Cc1[nH]nc(c1)C)C)CCN
• Canonical SMILES: NCCc1nc(NC(Cc2[nH]nc(c2)C)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H24N6S/c1-9(7-13-8-10(2)22-23-13)19-16-15-11(3)12(4)24-17(15)21-14(20-16)5-6-18/h8-9H,5-7,18H2,1-4H3,(H,22,23)(H,19,20,21)
• InChIKey: LAEKGGWGDCDIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.187024
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1384061
• LogD (pH = 7.4): 1.0175222
• Log P: 2.9982955
• 摩尔折射率: 101.3565 cm^3
• 极化性: 37.448677 Å^3
• 极化表面积: 92.51 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: 4
• 质子供体: 3
• Log P: 2.96
• LOG S: -3.23
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6