N-[(4-methoxypyridin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 585484
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H14N4OS/c1-9-17-12-4-6-20-13(12)14(18-9)16-8-10-7-11(19-2)3-5-15-10/h3-7H,8H2,1-2H3,(H,16,17,18)
• InChIKey: YCDDUQSMKPZNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.8013525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.297782
• LogD (pH = 7.4): 2.4372828
• Log P: 2.4392245
• 摩尔折射率: 79.2188 cm^3
• 极化性: 30.660427 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.36
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4