N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 770828
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(cc(n1)C)C)CN1CC(=CCC1)CNC(=O)c1sccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N4OS/c1-13-9-14(2)21-17(20-13)12-22-7-3-5-15(11-22)10-19-18(23)16-6-4-8-24-16/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,19,23)
• InChIKey: UAONKYGUPMUTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.157932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4053727
• LogD (pH = 7.4): 1.8639245
• Log P: 1.8744344
• 摩尔折射率: 97.7817 cm^3
• 极化性: 36.61092 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5