6-(aminomethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 623740
• 分子式: C11H16N6S
• 平均质量: 264.34994
• 单一同位素质量: 264.11571554
• SMILES: c1(c(snn1)CNc1ncnc(c1)CN)C(C)C
• Canonical SMILES: NCc1ncnc(c1)NCc1snnc1C(C)C
• InChI: InChI=1S/C11H16N6S/c1-7(2)11-9(18-17-16-11)5-13-10-3-8(4-12)14-6-15-10/h3,6-7H,4-5,12H2,1-2H3,(H,13,14,15)
• InChIKey: XQFDVCGNCQSDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.776115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5270284
• LogD (pH = 7.4): 0.09156968
• Log P: 1.1447539
• 摩尔折射率: 73.6684 cm^3
• 极化性: 26.877443 Å^3
• 极化表面积: 89.61 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -0.85
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5