N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 688041
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1nc(C)nc2c1ccs2)C)C
• InChI: InChI=1S/C18H22N4S/c1-13-19-17(16-9-10-23-18(16)20-13)22(4)12-15-8-6-5-7-14(15)11-21(2)3/h5-10H,11-12H2,1-4H3
• InChIKey: XICJGEQGCYDMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N,2-dimethylthieno[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): 0.967178
• LogD (pH = 7.4): 2.775969
• Log P: 4.2545247
• 摩尔折射率: 98.5368 cm^3
• 极化性: 37.286003 Å^3
• 极化表面积: 32.26 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: 3.85
• LOG S: -3.87
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5