N-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine

• ChemBase编号: 617531
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNc1ncnc(c1)CN(C)C
• Canonical SMILES: CN(Cc1ncnc(c1)NCc1csc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C16H17ClN4S/c1-21(2)8-13-6-16(20-10-19-13)18-7-11-9-22-15-4-3-12(17)5-14(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)
• InChIKey: MIBDDXCPRYGLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.522846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8408408
• LogD (pH = 7.4): 3.2005134
• Log P: 3.3443823
• 摩尔折射率: 94.0076 cm^3
• 极化性: 36.179726 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.66
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5