N,5,6-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 522981
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12c(sc(c1C)C)ncnc2N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C)CCCc1nccn1C
• InChI: InChI=1S/C16H21N5S/c1-11-12(2)22-16-14(11)15(18-10-19-16)21(4)8-5-6-13-17-7-9-20(13)3/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: PRHZSNZQQZFUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[3-(1-methylimidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5832255
• LogD (pH = 7.4): 3.388947
• Log P: 3.5835254
• 摩尔折射率: 92.1001 cm^3
• 极化性: 34.166443 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.07
• LOG S: -4.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5