2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 779474
• 分子式: C14H19N7OS2
• 平均质量: 365.47696
• 单一同位素质量: 365.10925026
• SMILES: s1c(nnc1N)SCC(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C14H19N7OS2/c15-13-19-20-14(24-13)23-8-12(22)16-4-3-10-7-11(18-9-17-10)21-5-1-2-6-21/h7,9H,1-6,8H2,(H2,15,19)(H,16,22)
• InChIKey: VWVIMVHTARKAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.155677
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.66226566
• LogD (pH = 7.4): 0.7263295
• Log P: 0.7272122
• 摩尔折射率: 98.4834 cm^3
• 极化性: 35.706882 Å^3
• 极化表面积: 109.92 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: 2
• Log P: 0.37
• LOG S: -2.18
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 7