2-(2-aminoethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 487814
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1n2c(nc1)cccc2)CCN
• Canonical SMILES: NCCc1nc(NCc2cnc3n2cccc3)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H20N6S/c1-11-12(2)25-18-16(11)17(22-14(23-18)6-7-19)21-10-13-9-20-15-5-3-4-8-24(13)15/h3-5,8-9H,6-7,10,19H2,1-2H3,(H,21,22,23)
• InChIKey: MUFMOINZYSSXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.091785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8288153
• LogD (pH = 7.4): 0.96825314
• Log P: 2.9751668
• 摩尔折射率: 103.6718 cm^3
• 极化性: 38.227985 Å^3
• 极化表面积: 81.13 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: 2.47
• LOG S: -3.98
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 5