N-ethyl-5-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 459943
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: s1c(C2N(Cc3cnc(nc3)c3occc3)CCC2)ccc1C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H22N4O2S/c1-2-21-20(25)18-8-7-17(27-18)15-5-3-9-24(15)13-14-11-22-19(23-12-14)16-6-4-10-26-16/h4,6-8,10-12,15H,2-3,5,9,13H2,1H3,(H,21,25)
• InChIKey: BRRAWPFBTAOZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-ethyl-5-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.958104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1205255
• LogD (pH = 7.4): 2.7058368
• Log P: 2.9950018
• 摩尔折射率: 116.2885 cm^3
• 极化性: 40.481556 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6