5-[1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 527820
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3ncccc3)cc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cncnc1C)Nc1ccccn1
• InChI: InChI=1S/C20H19N5O2S/c1-13-14(11-21-12-23-13)20(27)25-10-4-5-15(25)16-7-8-17(28-16)19(26)24-18-6-2-3-9-22-18/h2-3,6-9,11-12,15H,4-5,10H2,1H3,(H,22,24,26)
• InChIKey: HOHYVWBUSXJEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(4-methyl-5-pyrimidinyl)carbonyl]-2-pyrrolidinyl}-N-2-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.000216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1824825
• LogD (pH = 7.4): 2.1830146
• Log P: 2.1831264
• 摩尔折射率: 108.3735 cm^3
• 极化性: 39.798935 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4