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

• ChemBase编号: 563936
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: s1c(C2N(Cc3cnc(nc3)OC)CCC2)ccc1C(=O)Nc1cnccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCCC1c1ccc(s1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C20H21N5O2S/c1-27-20-22-10-14(11-23-20)13-25-9-3-5-16(25)17-6-7-18(28-17)19(26)24-15-4-2-8-21-12-15/h2,4,6-8,10-12,16H,3,5,9,13H2,1H3,(H,24,26)
• InChIKey: HSAVMRBWILUAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-2-yl}-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-2-yl}-N-(pyridin-3-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(2-methoxy-5-pyrimidinyl)methyl]-2-pyrrolidinyl}-N-3-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.789227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2558523
• LogD (pH = 7.4): 2.5198033
• Log P: 2.6218178
• 摩尔折射率: 109.5486 cm^3
• 极化性: 41.062374 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.17
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6