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

• ChemBase编号: 563891
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(csc1C)CN(Cc1cc(C(=O)Nc2cnccc2)ccc1)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H20N4OS/c1-14-21-18(13-25-14)12-23(2)11-15-5-3-6-16(9-15)19(24)22-17-7-4-8-20-10-17/h3-10,13H,11-12H2,1-2H3,(H,22,24)
• InChIKey: BUTDVIFVZPAVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5416688
• LogD (pH = 7.4): 2.3475928
• Log P: 2.3766575
• 摩尔折射率: 101.7168 cm^3
• 极化性: 38.208813 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6