N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 693326
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H17N5OS/c1-10-17-12-3-6-21-13(12)14(18-10)16-8-11-7-15-9-19(11)4-5-20-2/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17,18)
• InChIKey: UTHKMRHDOFHHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-methylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.931242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8673432
• LogD (pH = 7.4): 1.480451
• Log P: 1.5163244
• 摩尔折射率: 84.2072 cm^3
• 极化性: 32.00156 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 1.66
• LOG S: -3.01
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6