N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 830994
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NCC2CN(Cc3nc(ncc3)CC)CCC2)c(cco1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C19H26N4O2/c1-3-17-20-8-6-16(22-17)13-23-9-4-5-15(12-23)11-21-19(24)18-14(2)7-10-25-18/h6-8,10,15H,3-5,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: IQCGEAZGZKGSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55699414
• LogD (pH = 7.4): 1.9882624
• Log P: 2.1650717
• 摩尔折射率: 97.6415 cm^3
• 极化性: 36.899967 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6