2-ethyl-5-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 550164
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H22N6S/c1-2-18-19-9-14(10-20-18)11-23-6-3-16(4-7-23)24-12-17(21-22-24)15-5-8-25-13-15/h5,8-10,12-13,16H,2-4,6-7,11H2,1H3
• InChIKey: DONLXJWBJKYFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-({4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-5-({4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28636324
• LogD (pH = 7.4): 2.0276723
• Log P: 2.5846329
• 摩尔折射率: 111.1677 cm^3
• 极化性: 39.049023 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.68
• LOG S: -2.21
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5