N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 628322
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)NCC2CN(Cc3cnc(nc3)CC)CC2)cscc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(C1)CNC(=O)c1cscc1
• InChI: InChI=1S/C17H22N4OS/c1-2-16-18-8-14(9-19-16)11-21-5-3-13(10-21)7-20-17(22)15-4-6-23-12-15/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3,(H,20,22)
• InChIKey: BHYDNTWRSAOFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.579948
• LogD (pH = 7.4): 1.1725187
• Log P: 1.7678199
• 摩尔折射率: 93.2364 cm^3
• 极化性: 35.08708 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.75
• LOG S: -2.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6