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

• ChemBase编号: 690194
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: n1nc(sc1CNc1nc(C2CCCC2)ccn1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C14H19N5S/c1-2-12-18-19-13(20-12)9-16-14-15-8-7-11(17-14)10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,15,16,17)
• InChIKey: GIJNAXBQDJDDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3857758
• LogD (pH = 7.4): 2.3977346
• Log P: 2.3978896
• 摩尔折射率: 82.3932 cm^3
• 极化性: 30.051718 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: 2.66
• LOG S: -3.58
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5