N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 733317
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c12c(c(nc(n1)C)NCC1CN(CC1)CCCOC)ccs2
• Canonical SMILES: COCCCN1CCC(C1)CNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H24N4OS/c1-12-18-15(14-5-9-22-16(14)19-12)17-10-13-4-7-20(11-13)6-3-8-21-2/h5,9,13H,3-4,6-8,10-11H2,1-2H3,(H,17,18,19)
• InChIKey: UNULQOWQTRMJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.292736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6522733
• LogD (pH = 7.4): -0.22766514
• Log P: 1.9924272
• 摩尔折射率: 92.6249 cm^3
• 极化性: 35.019028 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.74
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7