4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 628502
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N(c1nccs1)C(=O)c1ccc(CN(CC2CN(CC2)C)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)Nc1nccs1)CC1CCN(C1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-23(14-16-8-10-22(2)12-16)13-15-4-6-17(7-5-15)18(24)21-19-20-9-11-25-19/h4-7,9,11,16H,3,8,10,12-14H2,1-2H3,(H,20,21,24)
• InChIKey: XZVFQYGMNFOPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-N-(1,3-thiazol-2-yl)benzamide
• 别名: 4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.180396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6537337
• LogD (pH = 7.4): -0.024804702
• Log P: 2.7907732
• 摩尔折射率: 105.1338 cm^3
• 极化性: 39.613564 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7