2-(2-aminoethyl)-N,5,6-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 483116
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: NCCc1nc(N(Cc2onc(n2)c2cccnc2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H21N7OS/c1-11-12(2)28-19-16(11)18(22-14(23-19)6-7-20)26(3)10-15-24-17(25-27-15)13-5-4-8-21-9-13/h4-5,8-9H,6-7,10,20H2,1-3H3
• InChIKey: QNQJVWFCPIENDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.75165236
• LogD (pH = 7.4): 1.910512
• Log P: 3.8903832
• 摩尔折射率: 121.348 cm^3
• 极化性: 41.61863 Å^3
• 极化表面积: 106.85 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: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.66
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6