N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 321379
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c12c(ncnc1[nH]cc2)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCc1scnc1C
• InChI: InChI=1S/C13H15N5S/c1-9-11(19-8-17-9)4-6-18(2)13-10-3-5-14-12(10)15-7-16-13/h3,5,7-8H,4,6H2,1-2H3,(H,14,15,16)
• InChIKey: LJHZBUMNQOWOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.565973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6385051
• LogD (pH = 7.4): 1.951634
• Log P: 2.1541977
• 摩尔折射率: 77.5655 cm^3
• 极化性: 28.794704 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4