3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(propan-2-yl)piperazine-1-carboxamide

• ChemBase编号: 524477
• 分子式: C12H21N5OS
• 平均质量: 283.39304
• 单一同位素质量: 283.14668132
• SMILES: n1c(NC(=O)N2CC(N(CC2)C(C)C)C)snc1C
• Canonical SMILES: O=C(N1CCN(C(C1)C)C(C)C)Nc1snc(n1)C
• InChI: InChI=1S/C12H21N5OS/c1-8(2)17-6-5-16(7-9(17)3)12(18)14-11-13-10(4)15-19-11/h8-9H,5-7H2,1-4H3,(H,13,14,15,18)
• InChIKey: BOFNCYZXERKCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(propan-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-isopropyl-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-isopropyl-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.231609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23882793
• LogD (pH = 7.4): 1.4591448
• Log P: 1.9092344
• 摩尔折射率: 78.1468 cm^3
• 极化性: 28.77579 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2