N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 608240
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: s1c(C(=O)NCc2c(N3CCOCC3)nccc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c24-19(17-6-5-16(26-17)15-4-2-7-20-15)22-13-14-3-1-8-21-18(14)23-9-11-25-12-10-23/h1,3,5-6,8,15,20H,2,4,7,9-13H2,(H,22,24)
• InChIKey: AWVVLONSWKCNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.875958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7220681
• LogD (pH = 7.4): 0.06054071
• Log P: 2.107598
• 摩尔折射率: 103.4386 cm^3
• 极化性: 39.01507 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5