4-propyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 386618
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(c(nns1)CCC)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: CCCc1nnsc1C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C16H22N6OS/c1-2-5-13-15(24-21-20-13)16(23)17-7-6-12-10-14(19-11-18-12)22-8-3-4-9-22/h10-11H,2-9H2,1H3,(H,17,23)
• InChIKey: PQDKRDFOOYYWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-propyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-propyl-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.446776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2080114
• LogD (pH = 7.4): 2.271732
• Log P: 2.2729602
• 摩尔折射率: 95.6718 cm^3
• 极化性: 34.87394 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7