5-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 377501
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C22H26N4OS/c1-15-12-17(16(2)26(15)18-6-4-10-24-13-18)14-25-11-5-7-19(25)20-8-9-21(28-20)22(27)23-3/h4,6,8-10,12-13,19H,5,7,11,14H2,1-3H3,(H,23,27)
• InChIKey: WRNXTSBSTFUCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide
• 别名: 5-(1-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methyl}-2-pyrrolidinyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.84542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41696468
• LogD (pH = 7.4): 2.3228517
• Log P: 3.3672862
• 摩尔折射率: 124.9685 cm^3
• 极化性: 43.876694 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5