2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 720752
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c12c(c(nc(n1)C)NCC1(Cn3c(ncc3)C)CC1)ccs2
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2ccnc2C)c2c(n1)scc2
• InChI: InChI=1S/C16H19N5S/c1-11-19-14(13-3-8-22-15(13)20-11)18-9-16(4-5-16)10-21-7-6-17-12(21)2/h3,6-8H,4-5,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: LLSCBRBYPQSXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.564705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4139886
• LogD (pH = 7.4): 2.4002776
• Log P: 2.6522222
• 摩尔折射率: 89.3504 cm^3
• 极化性: 33.528484 Å^3
• 极化表面积: 55.63 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: 3.29
• LOG S: -4.29
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5