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

• ChemBase编号: 818595
• 分子式: C12H15N7OS
• 平均质量: 305.3588
• 单一同位素质量: 305.10587914
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1nnc(s1)C
• InChI: InChI=1S/C12H15N7OS/c1-9-16-17-11(21-9)15-12(20)19-6-4-18(5-7-19)10-8-13-2-3-14-10/h2-3,8H,4-7H2,1H3,(H,15,17,20)
• InChIKey: GWJZWLKAZLGWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.302434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19563954
• LogD (pH = 7.4): -0.19604157
• Log P: -0.19552393
• 摩尔折射率: 81.1846 cm^3
• 极化性: 28.903801 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.2
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 2