2-(2-aminoethyl)-5,6-dimethyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 628258
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12c(sc(c2C)C)nc(nc1NCCc1ccncc1)CCN
• Canonical SMILES: NCCc1nc(NCCc2ccncc2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H21N5S/c1-11-12(2)23-17-15(11)16(21-14(22-17)3-7-18)20-10-6-13-4-8-19-9-5-13/h4-5,8-9H,3,6-7,10,18H2,1-2H3,(H,20,21,22)
• InChIKey: MGTLENRFEXVXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.61076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2559149
• LogD (pH = 7.4): 1.1850467
• Log P: 3.1717827
• 摩尔折射率: 96.514 cm^3
• 极化性: 36.137447 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.56
• LOG S: -1.46
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6