N-methyl-N-[(3-methylthiophen-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 786004
• 分子式: C13H14N4S
• 平均质量: 258.34206
• 单一同位素质量: 258.09391747
• SMILES: c12c(N(Cc3c(ccs3)C)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1sccc1C
• InChI: InChI=1S/C13H14N4S/c1-9-4-6-18-11(9)7-17(2)13-10-3-5-14-12(10)15-8-16-13/h3-6,8H,7H2,1-2H3,(H,14,15,16)
• InChIKey: XTJWISMINQARKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8769097
• LogD (pH = 7.4): 3.178797
• Log P: 3.3692367
• 摩尔折射率: 75.0472 cm^3
• 极化性: 27.901619 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.8
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3