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

• ChemBase编号: 397718
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H25N5O/c1-2-17-20-9-7-15(22-17)13-23-10-4-5-14(12-23)11-21-18(24)16-6-3-8-19-16/h3,6-9,14,19H,2,4-5,10-13H2,1H3,(H,21,24)
• InChIKey: ADWDGVFPUDMQJV-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)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2090527
• LogD (pH = 7.4): 1.2909278
• Log P: 1.5091977
• 摩尔折射率: 94.8457 cm^3
• 极化性: 35.970432 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.82
• LOG S: -2.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6