6-cyclopropyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 314027
• 分子式: C12H15N5S
• 平均质量: 261.346
• 单一同位素质量: 261.10481651
• SMILES: n1nc(sc1CNc1cc(C2CC2)ncn1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C12H15N5S/c1-2-11-16-17-12(18-11)6-13-10-5-9(8-3-4-8)14-7-15-10/h5,7-8H,2-4,6H2,1H3,(H,13,14,15)
• InChIKey: RMFQCIAVUXWTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.103453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0748433
• LogD (pH = 7.4): 1.4176202
• Log P: 1.4244237
• 摩尔折射率: 73.5587 cm^3
• 极化性: 26.380308 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.58
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5