4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 772596
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(NC(=O)c2ccc(CN(C(c3ncncc3)C)C)cc2)snnc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C17H18N6OS/c1-12(15-7-8-18-11-19-15)23(2)10-13-3-5-14(6-4-13)17(24)21-16-9-20-22-25-16/h3-9,11-12H,10H2,1-2H3,(H,21,24)
• InChIKey: CULNAOSVYPADFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8834808
• LogD (pH = 7.4): 2.112919
• Log P: 2.2124598
• 摩尔折射率: 98.8407 cm^3
• 极化性: 36.585083 Å^3
• 极化表面积: 83.9 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.39
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6