N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 339670
• 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)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H17N5OS/c1-9-16-10-5-7-21-13(10)14(17-9)18-11(8-20-3)12-4-6-15-19(12)2/h4-7,11H,8H2,1-3H3,(H,16,17,18)
• InChIKey: OISPCOYFCLUEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.3028345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7938741
• LogD (pH = 7.4): 1.8689172
• Log P: 1.8699642
• 摩尔折射率: 94.9293 cm^3
• 极化性: 31.99541 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 1.95
• LOG S: -2.95
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5