6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 663534
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1c(sc2c1CCCC2)CN1CCN(c2nc(C(=O)N)cnc2)CC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H22N6OS/c18-17(24)13-9-19-10-15(20-13)23-7-5-22(6-8-23)11-16-21-12-3-1-2-4-14(12)25-16/h9-10H,1-8,11H2,(H2,18,24)
• InChIKey: AGCAAXFVLXJLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45001423
• LogD (pH = 7.4): 1.2117178
• Log P: 1.2390544
• 摩尔折射率: 97.3873 cm^3
• 极化性: 36.415203 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.59
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4