N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 384385
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(c(nns1)C)CN(C(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7OS/c1-12-13(24-19-18-12)10-20(2)14(23)11-21-6-8-22(9-7-21)15-16-4-3-5-17-15/h3-5H,6-11H2,1-2H3
• InChIKey: QKMHITTZHMUQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.1667414
• LogD (pH = 7.4): 0.37566435
• Log P: 0.37909806
• 摩尔折射率: 94.1334 cm^3
• 极化性: 34.76705 Å^3
• 极化表面积: 78.35 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5