6-(aminomethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 656616
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(c1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1nc(C)nc(c1)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C16H17ClN4S/c1-10-19-11(8-18)7-15(20-10)21(2)9-14-16(17)12-5-3-4-6-13(12)22-14/h3-7H,8-9,18H2,1-2H3
• InChIKey: FFJKHFBTRDCCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[(3-chloro-1-benzothien-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2198938
• LogD (pH = 7.4): 2.902956
• Log P: 3.997663
• 摩尔折射率: 92.5816 cm^3
• 极化性: 36.132885 Å^3
• 极化表面积: 55.04 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: 4.38
• LOG S: -4.36
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4