N-cyclopropyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 730434
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N5OS/c24-17(23(16-2-3-16)12-15-4-11-25-14-15)13-21-7-9-22(10-8-21)18-19-5-1-6-20-18/h1,4-6,11,14,16H,2-3,7-10,12-13H2
• InChIKey: CMUPGAHWLZQEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1157584
• LogD (pH = 7.4): 1.7536218
• Log P: 1.7725574
• 摩尔折射率: 99.7768 cm^3
• 极化性: 37.628613 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6